3.35 s

: 5664 total, 1070 failed, 4594 passed

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  • 3.35 s
    test_featurizers
    • 828 ms
      test_molar_mass_featurizer
      • 10 ms
        passed(InChI=1S/C16H21NO2_Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;-expected0)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected1)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected2)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20)-expected3)
        • PASSED [ 0%]
      • 2 ms
        passed(InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1-expected4)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1-expected5)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1-expected6)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3-expected7)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1-expected8)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)-expected9)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3-expected10)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1-expected11)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected12)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)-expected13)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3-expected14)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3-expected15)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected16)
        • PASSED [ 0%]
      • 2 ms
        passed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1-expected17)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)-expected18)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)-expected19)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3-expected20)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1-expected21)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected22)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1-expected23)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3-expected24)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)-expected25)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3-expected26)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3-expected27)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected28)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C23H27N5O7S_H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1_/s1-expected29)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected30)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1-expected31)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected32)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3-expected33)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3-expected34)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3-expected35)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected36)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3-expected37)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2-expected38)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)-expected39)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+-expected40)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1-expected41)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)-expected42)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3-expected43)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1-expected44)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3-expected45)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1-expected46)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected47)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2-expected48)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1-expected49)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected50)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)-expected51)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected52)
        • PASSED [ 0%]
      • 2 ms
        passed(InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1-expected53)
        • PASSED [ 0%]
      • 0 ms
        passed(InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2-expected54)
        • PASSED [ 0%]
      • 2 ms
        passed(InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3-expected55)
        • PASSED [ 0%]
      • 1 ms
        passed(InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)-expected56)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected57)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C17H17Cl2N_ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0_/s1-expected58)
        • PASSED [ 1%]
      • 4 ms
        passed(InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected59)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1-expected60)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3-expected61)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected62)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected63)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C16H17N5O7S2_Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0_/s1-expected64)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected65)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2-expected66)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)-expected67)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)-expected68)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1-expected69)
        • PASSED [ 1%]
      • 2 ms
        passed(InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected71)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C11H17BrN_C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1-expected72)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected73)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3-expected74)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)-expected75)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14+/m0/s1-expected76)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected77)
        • PASSED [ 1%]
      • 3 ms
        passed(InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1-expected78)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected79)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)-expected80)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected81)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3-expected82)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)-expected83)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected84)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected85)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1-expected87)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3-expected88)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)-expected89)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected90)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)-expected91)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1-expected92)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/2C7H8N4O2_C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2-expected93)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3-expected94)
        • PASSED [ 1%]
      • 15 ms
        passed(InChI=1S/C16H19N3O5S_3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1___/s1-expected95)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected96)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1-expected97)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C26H32F3N3O2S_C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;5-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;1-2H2,(H,5,6)(H,7,8)-expected98)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)-expected99)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)-expected100)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1-expected101)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1-expected102)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3-expected103)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)-expected104)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1-expected105)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)-expected106)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1-expected107)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)-expected108)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2-expected109)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/CH3O5P_3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3-expected110)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)-expected111)
        • PASSED [ 1%]
      • 1 ms
        passed(InChI=1S/C21H22N2O5S_Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1_/s1-expected112)
        • PASSED [ 1%]
      • 0 ms
        passed(InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)-expected113)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1-expected114)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)-expected115)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected116)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0_/s1-expected117)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected118)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1-expected119)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1-expected120)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)-expected121)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C14H14N8O4S3_Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1_/s1-expected122)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1-expected123)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)-expected124)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1-expected125)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3-expected126)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected127)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3-expected128)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2-expected129)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C8H12N2_H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)-expected130)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)-expected131)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)-expected132)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1-expected133)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2-expected134)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)-expected135)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1-expected136)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1-expected137)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1-expected138)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)-expected139)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)-expected140)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)-expected141)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1-expected142)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)-expected143)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3-expected144)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)-expected145)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H-expected146)
        • PASSED [ 2%]
      • 3 ms
        passed(InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1-expected147)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected148)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+-expected149)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)-expected150)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6--expected151)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)-expected152)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2-expected153)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1-expected154)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)-expected155)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3-expected156)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2-expected157)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3-expected158)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3-expected159)
        • PASSED [ 2%]
      • 2 ms
        passed(InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1-expected160)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1-expected161)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2-expected162)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)-expected163)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)-expected164)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2-expected165)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?-expected166)
        • PASSED [ 2%]
      • 0 ms
        passed(InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)-expected167)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H-expected168)
        • PASSED [ 2%]
      • 1 ms
        passed(InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2-expected169)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1-expected170)
        • PASSED [ 3%]
      • 2 ms
        passed(InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2-expected171)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3-expected172)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+-expected173)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1-expected174)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1-expected175)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)-expected176)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3-expected177)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3-expected178)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3-expected179)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3-expected180)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)-expected181)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2-expected182)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1-expected183)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1-expected184)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)-expected185)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C22H24ClN3OS2_ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H-expected186)
        • PASSED [ 3%]
      • 2 ms
        passed(InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2-expected187)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)-expected188)
        • PASSED [ 3%]
      • 2 ms
        passed(InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected189)
        • PASSED [ 3%]
      • 2 ms
        passed(InChI=1S/C7H16N2O2_ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H-expected190)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1-expected191)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1-expected192)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2-expected193)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1-expected194)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C22H24N2O8_H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0_/s1-expected195)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C18H27NO2_Cl/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;-expected196)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2-expected197)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1-expected198)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1-expected199)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1-expected200)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1-expected201)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1-expected202)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)-expected203)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3-expected204)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3-expected205)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1-expected206)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1-expected207)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3-expected208)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected209)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+-expected210)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C9H11N_ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0_/s1-expected211)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2-expected212)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3-expected213)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected214)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)-expected215)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C23H29ClFN3O4_H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2-expected216)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1-expected217)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C22H26NO3_BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1-expected218)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1-expected219)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)-expected220)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1-expected221)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3-expected222)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1-expected223)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected224)
        • PASSED [ 3%]
      • 0 ms
        passed(InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)-expected225)
        • PASSED [ 3%]
      • 1 ms
        passed(InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)-expected226)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)-expected227)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C19H28NO3_BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1-expected228)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2-expected229)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3-expected230)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3-expected231)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2-expected232)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3-expected233)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3-expected234)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)-expected235)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)-expected236)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)-expected237)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9--expected238)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3-expected239)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1-expected240)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)-expected241)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)-expected242)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)-expected243)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C20H30NO3_BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1-expected244)
        • PASSED [ 4%]
      • 2 ms
        passed(InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+-expected245)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)-expected246)
        • PASSED [ 4%]
      • 2 ms
        passed(InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3-expected247)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)-expected248)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)-expected249)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected250)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)-expected251)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)-expected252)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected253)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected254)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1-expected255)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3-expected256)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)-expected257)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1-expected258)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2-expected259)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)-expected260)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)-expected261)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1-expected262)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)-expected263)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3-expected264)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1-expected265)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1-expected266)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)-expected267)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1-expected268)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2-expected269)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13--expected270)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)-expected271)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)-expected272)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)-expected273)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)-expected274)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1-expected275)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3-expected276)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3-expected277)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1-expected278)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1-expected279)
        • PASSED [ 4%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected280)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C23H30NO3_BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1-expected281)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)-expected282)
        • PASSED [ 4%]
      • 1 ms
        passed(InChI=1S/C9H13N2O2_BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1-expected283)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)-expected284)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1-expected285)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)-expected286)
        • PASSED [ 5%]
      • 2 ms
        passed(InChI=1S/C21H26NO3_BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1-expected287)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3-expected288)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2-expected289)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1-expected290)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1-expected291)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1-expected292)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)-expected293)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1-expected294)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C21H25N5O2_3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected296)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)-expected297)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3-expected298)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3-expected299)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1-expected300)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1-expected301)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2-expected302)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C11H9I3N2O4_Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1-expected303)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3-expected304)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1-expected305)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1-expected306)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)-expected307)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3-expected308)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1-expected309)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected310)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1-expected311)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3-expected312)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2-expected313)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1-expected314)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2-expected315)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3-expected316)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1-expected317)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)-expected318)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3-expected319)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)-expected320)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected321)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+-expected322)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)-expected323)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25--expected324)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C15H16N2O6S2_2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1__/s1-expected325)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1-expected326)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1-expected327)
        • PASSED [ 5%]
      • 0 ms
        passed(InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)-expected328)
        • PASSED [ 5%]
      • 2 ms
        passed(InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1-expected329)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C20H23N7O7_Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0_/s1-expected330)
        • PASSED [ 5%]
      • 2 ms
        passed(InChI=1S/C22H24N2O9_2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1__/s1-expected331)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3-expected332)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1-expected333)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)-expected334)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)-expected335)
        • PASSED [ 5%]
      • 15 ms
        passed(InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3-expected336)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H-expected337)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3-expected338)
        • PASSED [ 5%]
      • 1 ms
        passed(InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3-expected339)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3-expected340)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3-expected341)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1-expected342)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)-expected343)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1-expected344)
        • PASSED [ 6%]
      • 2 ms
        passed(InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)-expected346)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)-expected347)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)-expected348)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C2H6O3S2_Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1-expected349)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1-expected350)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21?,23+,24-,26?,27?,28+,29?,31?,32?/m0/s1-expected351)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2-expected352)
        • PASSED [ 6%]
      • 2 ms
        passed(InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1-expected353)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)-expected354)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected355)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected356)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)-expected357)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1-expected358)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3-expected359)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1-expected360)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1-expected361)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1-expected362)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)-expected363)
        • PASSED [ 6%]
      • 2 ms
        passed(InChI=1S/C22H27N3OS_2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1--expected364)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2-expected365)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3-expected366)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected367)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3-expected368)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3-expected369)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)-expected370)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected371)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected372)
        • PASSED [ 6%]
      • 2 ms
        passed(InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)-expected373)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)-expected374)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1-expected375)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1-expected376)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1-expected377)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13--expected378)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1-expected379)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1-expected380)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1-expected381)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1-expected382)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3-expected383)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3-expected384)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3-expected385)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3-expected386)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)-expected387)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H-expected388)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1-expected389)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected390)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2-expected391)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected392)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)-expected393)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1-expected394)
        • PASSED [ 6%]
      • 0 ms
        passed(InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1-expected395)
        • PASSED [ 6%]
      • 1 ms
        passed(InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2/t21-/m1/s1-expected396)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1-expected397)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected398)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected399)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)-expected400)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)-expected401)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)-expected402)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1-expected403)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)-expected404)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)-expected405)
        • PASSED [ 7%]
      • 2 ms
        passed(InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1-expected406)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3-expected407)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3-expected408)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3-expected409)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C3H6/c1-2-3-1/h1-3H2-expected410)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2-expected411)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected412)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3-expected413)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2-expected414)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H-expected415)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)/t17-/m1/s1-expected416)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m1/s1-expected417)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)-expected418)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)-expected419)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)-expected420)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3-expected421)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-2-9-11(15)10(14)5-7-12(9)6-3-4-8-13/h5,7,13,15H,2-4,6,8H2,1H3-expected422)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1-expected423)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1-expected424)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3-expected425)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3-expected426)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected427)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)-expected428)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C10H17N_ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H-expected429)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected430)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected431)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3-expected432)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3-expected433)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected434)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3-expected435)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3-expected436)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2-expected437)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H-expected438)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3-expected439)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3-expected440)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3-expected441)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3-expected442)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-3-4-6-11-7-5-9(12)10(13)8(11)2/h5,7,13H,3-4,6H2,1-2H3-expected443)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected444)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected445)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-7-9(13)8(12)3-5-10(7)4-2-6-11/h3,5,11,13H,2,4,6H2,1H3-expected446)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3-expected447)
        • PASSED [ 7%]
      • 1 ms
        passed(InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)-expected448)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3-expected449)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1-expected450)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3-expected451)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2-expected452)
        • PASSED [ 7%]
      • 0 ms
        passed(InChI=1S/C20H25NO3_ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)-expected454)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3-expected455)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3-expected456)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C21H25NO_H2O4S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;(H2,1,2,3,4)-expected457)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2-expected458)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)-expected459)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1-expected460)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H-expected461)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)-expected462)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3-expected463)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3-expected464)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3-expected465)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)-expected466)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)-expected467)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3/t16-/m0/s1-expected468)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected469)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1-expected470)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)-expected471)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3-expected472)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3-expected473)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3-expected474)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)-expected475)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)-expected476)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3-expected477)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1-expected478)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)-expected479)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)-expected480)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3-expected481)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)-expected482)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3-expected483)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3-expected484)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C3H6O/c1-3(2)4/h1-2H3-expected485)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1-expected486)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1-expected487)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1-expected488)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15-,16+/m0/s1-expected489)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1-expected490)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected491)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1-expected492)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17-,18+/m0/s1-expected493)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1-expected494)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected495)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected496)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)-expected497)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2-expected498)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H-expected499)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3-expected500)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3-expected501)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7--expected502)
        • PASSED [ 8%]
      • 1 ms
        passed(InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)-expected503)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1-expected504)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3-expected505)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)-expected506)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected507)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H-expected508)
        • PASSED [ 8%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)-expected509)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected510)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3-expected511)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3-expected512)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1-expected513)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17-,18+/m0/s1-expected514)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1-expected515)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1-expected516)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1-expected517)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12--expected518)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1-expected519)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)-expected520)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected521)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3-expected522)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)-expected523)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected524)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)-expected525)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1-expected526)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected527)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3-expected528)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2-expected529)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3-expected530)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C15H21NO2_ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C2HCl3/c3-1-2(4)5/h1H-expected532)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected533)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected534)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected535)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected536)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2-expected537)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected538)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3-expected539)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3-expected540)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,19H,1-2H3,(H,15,16)/b13-11+-expected541)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1-expected542)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1-expected543)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)-expected544)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)-expected545)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)/b15-13+-expected546)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C23H26N2O_CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)-expected547)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1-expected548)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3-expected549)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected550)
        • PASSED [ 9%]
      • 2 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected551)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3-expected552)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3-expected553)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected554)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3-expected555)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3-expected556)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3-expected557)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3-expected558)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3-expected559)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected560)
        • PASSED [ 9%]
      • 0 ms
        passed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected561)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3-expected562)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3-expected563)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)-expected564)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1-expected565)
        • PASSED [ 9%]
      • 1 ms
        passed(InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)-expected566)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3-expected567)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1-expected568)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1-expected569)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1-expected570)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1-expected571)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16-/m1/s1-expected572)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C19H21NO_ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;-expected573)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C17H22N2O_C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)-expected574)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)-expected575)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+-expected576)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)-expected577)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2-expected578)
        • PASSED [ 10%]
      • 2 ms
        passed(InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3-expected579)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)-expected580)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+-expected581)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)-expected582)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected583)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected584)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected585)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected586)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1-expected587)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/m0/s1-expected588)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1-expected589)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1-expected590)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1-expected591)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1-expected592)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+-expected593)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)-expected594)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3-expected595)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5--expected596)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2-expected597)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3-expected598)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3-expected599)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)-expected600)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected601)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3-expected602)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3-expected603)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2-expected604)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3-expected605)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10--expected606)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3-expected607)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m1/s1-expected608)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1-expected609)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)-expected610)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C23H28F3N3OS_2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H-expected611)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected612)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)-expected613)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2-expected614)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3-expected615)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3-expected616)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)-expected617)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected618)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected619)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected620)
        • PASSED [ 10%]
      • 0 ms
        passed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected621)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected622)
        • PASSED [ 10%]
      • 1 ms
        passed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected623)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected624)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected625)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2-expected626)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1-expected627)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)-expected628)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)-expected629)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3-expected630)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3-expected631)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3-expected632)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3-expected633)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)-expected634)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2-expected635)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1-expected636)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)-expected637)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected638)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)-expected639)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)-expected640)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3-expected641)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected642)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1-expected643)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3-expected644)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)-expected645)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3-expected646)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1-expected647)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3-expected648)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3-expected649)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)-expected650)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1-expected651)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)-expected652)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1-expected653)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+-expected654)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1-expected655)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1-expected656)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)-expected657)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3-expected658)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1-expected659)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C18H13ClFN3_C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1--expected660)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3-expected661)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13?,16-,17-/m0/s1-expected662)
        • PASSED [ 11%]
      • 2 ms
        passed(InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3-expected663)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1-expected664)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1-expected665)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)-expected666)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)-expected667)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3-expected668)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3-expected669)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1-expected670)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1-expected671)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3-expected672)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1-expected673)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1-expected674)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1-expected675)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1-expected676)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1-expected677)
        • PASSED [ 11%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3-expected678)
        • PASSED [ 11%]
      • 1 ms
        passed(InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3-expected679)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C13H18N2O4S2_Na/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15;/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19);/q;+1/p-1-expected680)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1-expected681)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1-expected682)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1-expected683)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1-expected684)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,31,35-37,41,44-45H,7-13H2,1-3H3,(H,42,43)/b27-20-/t15-,16-,21-,26?,29+,30-/m0/s1-expected685)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1-expected686)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1-expected687)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1-expected688)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7?,8-,9+,11+,12+,13+,14-,15-,16-,17-/m1/s1-expected689)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1-expected691)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2-expected692)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)-expected693)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3-expected694)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19?,20+,21+,22?,23-,24?,25?,26-,27?,29+,30?,31+,32?,33-,35?,36-,37?/m1/s1-expected695)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2-expected696)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)-expected697)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1-expected698)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1-expected699)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9?,13?,15?,16?,21?,26-/m0/s1-expected700)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1-expected702)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1-expected703)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected704)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1-expected705)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1-expected706)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1-expected707)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C13H13F3N6O4S3_Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1_/s1-expected708)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1-expected709)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1-expected710)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)-expected711)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected713)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected714)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1-expected715)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1-expected716)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected717)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1-expected718)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1-expected719)
        • PASSED [ 12%]
      • 2 ms
        passed(InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1-expected720)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1-expected721)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1-expected722)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1-expected723)
        • PASSED [ 12%]
      • 2 ms
        passed(InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1-expected724)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1-expected725)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1-expected726)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1-expected727)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1-expected728)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1-expected729)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1-expected730)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C15H17N5O6S2_Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1_/s1-expected731)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C18H19N3O5S_H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1_/s1-expected732)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1-expected733)
        • PASSED [ 12%]
      • 0 ms
        passed(InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)-expected734)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1-expected735)
        • PASSED [ 12%]
      • 1 ms
        passed(InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1-expected736)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1-expected737)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C15H14N4O6S2_2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1__/s1-expected738)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1-expected740)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1-expected742)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1-expected743)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1-expected744)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1-expected745)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1-expected746)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C13H13N3O6S_Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m0_/s1-expected747)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C18H19N3O6S_2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1__/s1-expected748)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1-expected749)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1-expected750)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1-expected751)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected752)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1-expected753)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1-expected754)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1-expected755)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1-expected756)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1-expected757)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)-expected758)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)-expected759)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1-expected760)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3-expected761)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2-expected762)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected763)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1-expected764)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1-expected765)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3-expected766)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1-expected767)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2-expected768)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1-expected769)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1-expected770)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+-expected771)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C29H40N2O4_Cl/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;/t18-,21-,24+,25-;/m0_/s1-expected772)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected773)
        • PASSED [ 13%]
      • 3 ms
        passed(InChI=1S/C48H74O14_C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34?,35-,36-,37-,38?,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33?,34-,35-,36-,37?,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1-expected774)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11?,12?,16-,18?,27-/m1/s1-expected775)
        • PASSED [ 13%]
      • 2 ms
        passed(InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1-expected776)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3-expected777)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3-expected778)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1-expected779)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)-expected780)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)-expected781)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1-expected782)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C15H17F3N6O7S2_Na/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25;/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28);/t12-,14+;/m1_/s1-expected783)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1-expected784)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1-expected785)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1-expected786)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1-expected787)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1-expected788)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3-expected789)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790)
        • PASSED [ 13%]
      • 1 ms
        passed(InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)-expected791)
        • PASSED [ 13%]
      • 0 ms
        passed(InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)-expected792)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1-expected794)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3-expected795)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3-expected796)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3-expected797)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1-expected798)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C12H17N3O4S_H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0_/s1-expected799)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)-expected800)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1-expected801)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1-expected802)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1-expected803)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1-expected804)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1-expected805)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1-expected806)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)-expected807)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C16H16ClN3O4_H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1_/s1-expected808)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)-expected809)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0_/s1-expected810)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1-expected811)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3-expected812)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3-expected813)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C17H25N3O5S_3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1___/s1-expected814)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)-expected815)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1-expected816)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3-expected817)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1-expected818)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1-expected819)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1-expected820)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1-expected821)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)-expected822)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)-expected823)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1-expected824)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1-expected825)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1-expected826)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1-expected827)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3-expected828)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3-expected829)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3-expected830)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,30-31H,5-6,22H2,1-2H3/b20-14-/t7-,9-,15-,21-/m0/s1-expected831)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1-expected832)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17?,18-,19+,20+,21+,22+,23?,24?,25?,26?,27-,28?,29?,30-,31-,34?,35-/m0/s1-expected833)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1-expected834)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1-expected835)
        • PASSED [ 14%]
      • 2 ms
        passed(InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1-expected836)
        • PASSED [ 14%]
      • 2 ms
        passed(InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,30,33-34,38,41-42H,5-6,9-12H2,1-3H3,(H,39,40)/b26-20-/t13?,15-,16-,21-,28+,29-/m0/s1-expected837)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)-expected838)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C16H18N2O4S_Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);-expected839)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40-41,45-46,50,55-56H,14-15H2,1-5H3,(H,42,51)(H,53,54)/b32-23-/t18-,19-,24?,25?,26-,29?,35?,38+,39-/m0/s1-expected840)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)-expected841)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,30,34-36,40-42H,7-14H2,1-3H3/b27-21--expected842)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1-expected843)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1-expected844)
        • PASSED [ 14%]
      • 2 ms
        passed(InChI=1S/C32H35N5O11S2_Na/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39;/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46);/q;+1/p-1/t23-,24-,25+,30-;/m1_/s1-expected845)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18-,19+,23-/m1/s1-expected846)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1-expected847)
        • PASSED [ 14%]
      • 0 ms
        passed(InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3-expected848)
        • PASSED [ 14%]
      • 1 ms
        passed(InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1-expected849)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)-expected850)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3-expected851)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)-expected852)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2-expected853)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1-expected854)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1-expected855)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)-expected856)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1-expected857)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1-expected858)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1-expected859)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1-expected860)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1-expected861)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C10H12N2O6S_Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1_/s1-expected862)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1-expected863)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1-expected864)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1-expected865)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/p-1-expected866)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3-expected867)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1-expected868)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+-expected869)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1-expected870)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+-expected871)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1-expected872)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1-expected873)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C16H19N3O4S_C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1-expected874)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C16H19N3O7S2_2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1__/s1-expected875)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1-expected876)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1-expected877)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1-expected878)
        • PASSED [ 15%]
      • 3 ms
        passed(InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1-expected879)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1-expected880)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3-expected881)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)-expected882)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1-expected883)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1-expected884)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1-expected885)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3-expected886)
        • PASSED [ 15%]
      • 2 ms
        passed(InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1-expected887)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1-expected888)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)-expected889)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1-expected890)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12--expected891)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8-expected892)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1-expected893)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C18H23N5O2_ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H-expected894)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)-expected895)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1-expected896)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)-expected897)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)-expected899)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)-expected900)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)-expected901)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected902)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)-expected904)
        • PASSED [ 15%]
      • 1 ms
        passed(InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1-expected905)
        • PASSED [ 15%]
      • 0 ms
        passed(InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3-expected906)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1-expected907)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1-expected908)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected909)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2-expected910)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)-expected911)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3-expected912)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1-expected913)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3-expected914)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1-expected915)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1-expected916)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3-expected917)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3-expected918)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23?,24-,25?,26?,27?/m1/s1-expected919)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3-expected920)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1-expected921)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C26H38N2O4_ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H-expected922)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)-expected923)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)-expected924)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3-expected925)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1-expected926)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1-expected927)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)-expected928)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)-expected929)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1-expected930)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1-expected931)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1-expected932)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1-expected933)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)-expected934)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1-expected935)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3-expected936)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C22H27NO2_ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H-expected937)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)-expected938)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected939)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3-expected940)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)-expected941)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2-expected942)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3-expected943)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3-expected944)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3-expected945)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3-expected946)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3-expected947)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1-expected948)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)-expected949)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)-expected950)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2-expected951)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected952)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22)-expected953)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3-expected954)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected955)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1-expected956)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)-expected957)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2-expected958)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2-expected959)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2-expected960)
        • PASSED [ 16%]
      • 1 ms
        passed(InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)-expected961)
        • PASSED [ 16%]
      • 0 ms
        passed(InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2-expected962)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2-expected963)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3-expected964)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1-expected965)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3-expected966)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)-expected967)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3-expected968)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)-expected969)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected970)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1-expected971)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)-expected972)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13--expected973)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)-expected974)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7,18H,4-5,8-10H2-expected975)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10--expected977)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C22H20N2_Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;-expected978)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2-expected979)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1-expected980)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1-expected981)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1-expected982)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1-expected983)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2-expected984)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)-expected985)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C10H12N2O3S2/c13-6-1-8-11(6)3-5(16-8)10(15)4-12-7(14)2-9(12)17-10/h5,8-9,15H,1-4H2/t5?,8-,9-,10?/m1/s1-expected986)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2-expected987)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+-expected988)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1-expected989)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3-expected990)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1-expected991)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)-expected992)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)-expected993)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/CHBr3/c2-1(3)4/h1H-expected994)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)-expected995)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)-expected996)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3-expected997)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1-expected998)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)-expected999)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3-expected1000)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)-expected1001)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1-expected1002)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1-expected1003)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3-expected1004)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3-expected1005)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3-expected1006)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15--expected1007)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3-expected1008)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)-expected1010)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)-expected1011)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)-expected1012)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)-expected1013)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)-expected1014)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected1015)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)-expected1016)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1-expected1017)
        • PASSED [ 17%]
      • 0 ms
        passed(InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)-expected1018)
        • PASSED [ 17%]
      • 1 ms
        passed(InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2-expected1019)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1-expected1020)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)-expected1021)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)-expected1022)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6?,7-/m1/s1-expected1024)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3-expected1025)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3-expected1026)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected1027)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)-expected1028)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1-expected1029)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2-expected1030)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1-expected1031)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m0/s1-expected1032)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C7H16N2/c8-9-6-7-4-2-1-3-5-7/h7,9H,1-6,8H2-expected1033)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3-expected1034)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3-expected1035)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+-expected1036)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2-expected1037)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3-expected1038)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1-expected1039)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3-expected1040)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)-expected1041)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)-expected1042)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1-expected1043)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1-expected1044)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)-expected1045)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1046)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1-expected1047)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1-expected1048)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3-expected1049)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3-expected1050)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2-expected1051)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected1052)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)-expected1053)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1-expected1054)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2-expected1055)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3-expected1056)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2-expected1057)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3-expected1058)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3-expected1059)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1-expected1060)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)-expected1061)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3-expected1062)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1-expected1063)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3-expected1064)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1-expected1065)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1-expected1066)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1-expected1067)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3-expected1068)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3-expected1069)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)-expected1070)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+-expected1071)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)-expected1072)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3-expected1073)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)-expected1074)
        • PASSED [ 18%]
      • 0 ms
        passed(InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3-expected1075)
        • PASSED [ 18%]
      • 1 ms
        passed(InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,18+,19+,20+,21?/m0/s1-expected1076)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)-expected1078)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24?,25+,26?/m0/s1-expected1079)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3-expected1080)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2-expected1081)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)-expected1082)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3-expected1083)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)-expected1084)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)-expected1085)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3-expected1086)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2-expected1087)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3-expected1088)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3-expected1089)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)-expected1090)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1-expected1091)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1-expected1092)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1-expected1093)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)-expected1094)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1-expected1095)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1-expected1096)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)-expected1097)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1-expected1098)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14?,15?,16?,18?,19?,20-,21-/m0/s1-expected1099)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1-expected1100)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)-expected1101)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1-expected1102)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)-expected1103)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2-expected1104)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1105)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1-expected1106)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3-expected1107)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)-expected1108)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3-expected1109)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3-expected1110)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)-expected1111)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)-expected1112)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)-expected1113)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1-expected1114)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3-expected1115)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3-expected1116)
        • PASSED [ 19%]
      • 5 ms
        passed(InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1117)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C24H29NO3_ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H-expected1118)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)-expected1119)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3-expected1120)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1-expected1121)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3-expected1122)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2-expected1123)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)-expected1124)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1-expected1125)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3-expected1126)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3-expected1127)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11--expected1128)
        • PASSED [ 19%]
      • 1 ms
        passed(InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3-expected1129)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2-expected1130)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2-expected1131)
        • PASSED [ 19%]
      • 0 ms
        passed(InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)-expected1132)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3-expected1133)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3-expected1134)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2-expected1135)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+,14-,15-/m1/s1-expected1136)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3-expected1137)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)-expected1138)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1-expected1139)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3-expected1140)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)-expected1141)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3-expected1142)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)-expected1143)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3-expected1144)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3-expected1145)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C2H4/c1-2/h1-2H2-expected1146)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13)-expected1147)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3-expected1148)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)-expected1149)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1-expected1150)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C23H31ClN2O3_C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+-expected1151)
        • PASSED [ 20%]
      • 8 ms
        passed(InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3-expected1152)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3-expected1153)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3-expected1154)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)-expected1155)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3-expected1156)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3-expected1157)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1-expected1158)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)-expected1160)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3-expected1161)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2-expected1162)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3-expected1163)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3-expected1164)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,20H,2-3,10H2,1H3/b17-14--expected1165)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2-expected1166)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)-expected1167)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)-expected1168)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)-expected1169)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)-expected1170)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)-expected1171)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3-expected1172)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3-expected1173)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2-expected1174)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3-expected1175)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1-expected1176)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3-expected1177)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1-expected1178)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3-expected1179)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)-expected1180)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1-expected1181)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1-expected1182)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1183)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19H,5-8H2,1-2H3-expected1184)
        • PASSED [ 20%]
      • 1 ms
        passed(InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1-expected1185)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1-expected1186)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3-expected1187)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3-expected1188)
        • PASSED [ 20%]
      • 0 ms
        passed(InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3-expected1189)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1-expected1190)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1-expected1191)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3-expected1192)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3-expected1193)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2-expected1194)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)-expected1195)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)-expected1196)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2-expected1197)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1198)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3-expected1199)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1-expected1200)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2-expected1201)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3-expected1202)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2-expected1203)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1-expected1204)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C15H21F3N2O2_C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1--expected1205)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)-expected1206)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1-expected1207)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1-expected1208)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3-expected1209)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C14H15N2O2P/c15-16-14(17)11-19(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11,15H2,(H,16,17)-expected1210)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1-expected1211)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)-expected1212)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3-expected1213)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2-expected1214)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2-expected1215)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)-expected1217)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1-expected1218)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3-expected1219)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3-expected1220)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C19H29N5O2_ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H-expected1221)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2-expected1222)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3-expected1223)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1-expected1224)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1-expected1225)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)-expected1226)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3-expected1227)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1-expected1228)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)-expected1229)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3-expected1230)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2-expected1231)
        • PASSED [ 21%]
      • 2 ms
        passed(InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3-expected1232)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1-expected1233)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1-expected1234)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1-expected1235)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C25H34O8_H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0_/s1-expected1236)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1-expected1237)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3-expected1238)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1-expected1239)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3-expected1240)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)-expected1241)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2-expected1242)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1-expected1243)
        • PASSED [ 21%]
      • 0 ms
        passed(InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+-expected1244)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3-expected1245)
        • PASSED [ 21%]
      • 1 ms
        passed(InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3-expected1246)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3-expected1247)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3-expected1248)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2-expected1249)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected1250)
        • PASSED [ 22%]
      • 2 ms
        passed(InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3-expected1251)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)-expected1252)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)-expected1253)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)-expected1254)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3-expected1255)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1256)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1-expected1257)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1-expected1258)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1-expected1259)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3-expected1260)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3-expected1261)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2-expected1262)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2-expected1263)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2-expected1264)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1-expected1265)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3-expected1266)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2-expected1267)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1-expected1268)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C26H27ClN2O_ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H-expected1269)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3-expected1270)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)-expected1271)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14--expected1272)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1273)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1-expected1274)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1-expected1275)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C18H17Cl2N3O3_H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2-expected1276)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3-expected1277)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3-expected1278)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3-expected1279)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)-expected1280)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2-expected1281)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1282)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3-expected1283)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)-expected1284)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1-expected1285)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)-expected1286)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1-expected1287)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1-expected1288)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C15H24N2O3_ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H-expected1289)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3-expected1290)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3-expected1291)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3-expected1292)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)-expected1293)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3-expected1294)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1-expected1295)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)-expected1296)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3-expected1297)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3-expected1298)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)-expected1299)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)-expected1300)
        • PASSED [ 22%]
      • 1 ms
        passed(InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3-expected1301)
        • PASSED [ 22%]
      • 0 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1-expected1302)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1-expected1303)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3-expected1304)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3-expected1305)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)-expected1306)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected1307)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3-expected1308)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3-expected1309)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3-expected1310)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1-expected1311)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)-expected1312)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)-expected1313)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected1314)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)-expected1315)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)-expected1316)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+-expected1317)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)-expected1318)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1-expected1319)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+-expected1320)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected1321)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)-expected1322)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1-expected1323)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3-expected1324)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3-expected1325)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)-expected1326)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3-expected1327)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1-expected1328)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)-expected1329)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1-expected1330)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3-expected1331)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1-expected1332)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2-expected1333)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C29H33FO4_H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1_/s1-expected1334)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2-expected1335)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1-expected1336)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1-expected1337)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C14H16N2_ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H-expected1338)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,15H,5-6,8-10H2-expected1339)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)-expected1340)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C25H32ClN5O2_ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H-expected1341)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)-expected1342)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)-expected1343)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)-expected1344)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)-expected1345)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1-expected1346)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1-expected1347)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2-expected1348)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)-expected1349)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3-expected1350)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected1351)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)-expected1352)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3-expected1353)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)-expected1354)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1-expected1355)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8--expected1356)
        • PASSED [ 23%]
      • 1 ms
        passed(InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3-expected1357)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C15H24N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12H,2-8,10H2,1H3,(H2,16,17,18,19)-expected1358)
        • PASSED [ 23%]
      • 0 ms
        passed(InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2-expected1359)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2-expected1360)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2-expected1361)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)-expected1362)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1-expected1363)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3-expected1364)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+-expected1365)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3-expected1366)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H-expected1367)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3-expected1368)
        • PASSED [ 24%]
      • 3 ms
        passed(InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3-expected1369)
        • PASSED [ 24%]
      • 2 ms
        passed(InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1-expected1370)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3-expected1371)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)-expected1372)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3-expected1373)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)-expected1374)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1-expected1375)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)-expected1376)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3-expected1377)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3-expected1378)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3-expected1379)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1-expected1380)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)-expected1381)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)-expected1382)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3-expected1383)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1-expected1384)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3-expected1385)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1-expected1386)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2-expected1387)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2-expected1388)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)-expected1389)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1-expected1390)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2-expected1391)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3-expected1392)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2-expected1393)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+-expected1394)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected1395)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2-expected1396)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)-expected1397)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3-expected1398)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)-expected1399)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3-expected1400)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3-expected1401)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3-expected1402)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1-expected1403)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected1404)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)-expected1405)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2-expected1406)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1-expected1407)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1-expected1408)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2-expected1409)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3-expected1410)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2-expected1411)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3-expected1412)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3-expected1413)
        • PASSED [ 24%]
      • 1 ms
        passed(InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1-expected1414)
        • PASSED [ 24%]
      • 0 ms
        passed(InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)-expected1415)
        • PASSED [ 25%]
    • 1.02 s
      test_num_rotable_bond_featurizer
      • 1 ms
        passed(InChI=1S/C16H21NO2_Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;-expected0)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected1)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected1])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected2)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20)-expected3)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1-expected4)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1-expected5)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1-expected6)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3-expected7)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1-expected8)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1-expected8])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)-expected9)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3-expected10)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1-expected11)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected12)
        • PASSED [ 25%]
      • 2 ms
        failed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)-expected13)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)-expected13])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31...5-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3-expected14)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3-expected15)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected16)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1-expected17)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1-expected17])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)-expected18)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)-expected19)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3-expected20)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1-expected21)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected22)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected22])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1-expected23)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1-expected23])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3-expected24)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)-expected25)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)-expected25])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3-expected26)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3-expected27)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected28)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C23H27N5O7S_H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1_/s1-expected29)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected30)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1-expected31)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected32)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3-expected33)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3-expected33])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3-expected34)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3-expected35)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3-expected35])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected36)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3-expected37)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2-expected38)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)-expected39)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+-expected40)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1-expected41)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)-expected42)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3-expected43)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1-expected44)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1-expected44])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3-expected45)
        • PASSED [ 25%]
      • 1 ms
        passed(InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1-expected46)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected47)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2-expected48)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1-expected49)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected50)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)-expected51)
        • PASSED [ 25%]
      • 2 ms
        failed(InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected52)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected52])
          array([[7]]) != array([10])
          test_input = 'InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-...55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        passed(InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1-expected53)
        • PASSED [ 25%]
      • 0 ms
        passed(InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2-expected54)
        • PASSED [ 25%]
      • 1 ms
        failed(InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3-expected55)
        • FAILED [ 25%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3-expected55])
          array([[11]]) != array([10])
          test_input = 'InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)-expected56)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)-expected56])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected57)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C17H17Cl2N_ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0_/s1-expected58)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected59)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected59])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-...)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1-expected60)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3-expected61)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected62)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected62])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected63)
        • PASSED [ 26%]
      • 2 ms
        failed(InChI=1S/C16H17N5O7S2_Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0_/s1-expected64)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1-expected64])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected65)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2-expected66)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)-expected67)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)-expected68)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1-expected69)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected71)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected71])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C11H17BrN_C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1-expected72)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1-expected72])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C11H17BrN.C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected73)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3-expected74)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3-expected74])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)-expected75)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14+/m0/s1-expected76)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected77)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1-expected78)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected79)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)-expected80)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected81)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3-expected82)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)-expected83)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)-expected83])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected84)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected85)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1-expected87)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3-expected88)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)-expected89)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected90)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected90])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)-expected91)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1-expected92)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/2C7H8N4O2_C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2-expected93)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3-expected94)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C16H19N3O5S_3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1___/s1-expected95)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected96)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1-expected97)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C26H32F3N3O2S_C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;5-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;1-2H2,(H,5,6)(H,7,8)-expected98)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)-expected99)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)-expected100)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1-expected101)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1-expected102)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3-expected103)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)-expected104)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1-expected105)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)-expected106)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1-expected107)
        • PASSED [ 26%]
      • 0 ms
        passed(InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)-expected108)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2-expected109)
        • PASSED [ 26%]
      • 1 ms
        failed(InChI=1S/CH3O5P_3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3-expected110)
        • FAILED [ 26%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3-expected110])
          array([[1]]) != array([0])
          test_input = 'InChI=1S/CH3O5P.3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3'
          expected = array([0.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([0])
          E Full diff:
          E - array([0])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)-expected111)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C21H22N2O5S_Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1_/s1-expected112)
        • PASSED [ 26%]
      • 1 ms
        passed(InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)-expected113)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1-expected114)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1-expected114])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23...)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)-expected115)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)-expected115])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected116)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected116])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0_/s1-expected117)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0./s1-expected117])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected118)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1-expected119)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1-expected120)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)-expected121)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)-expected121])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H14N8O4S3_Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1_/s1-expected122)
        • PASSED [ 27%]
      • 2 ms
        failed(InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1-expected123)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1-expected123])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)-expected124)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1-expected125)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3-expected126)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3-expected126])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected127)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3-expected128)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3-expected128])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2-expected129)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C8H12N2_H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)-expected130)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)-expected131)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)-expected132)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)-expected132])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1-expected133)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1-expected133])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2-expected134)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)-expected135)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1-expected136)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1-expected137)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1-expected138)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1-expected138])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)-expected139)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)-expected139])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        passed(InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)-expected140)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)-expected141)
        • PASSED [ 27%]
      • 4 ms
        failed(InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1-expected142)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1-expected142])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)-expected143)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3-expected144)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3-expected144])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)-expected145)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H-expected146)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1-expected147)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected148)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+-expected149)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)-expected150)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6--expected151)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)-expected152)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2-expected153)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1-expected154)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)-expected155)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3-expected156)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3-expected156])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2-expected157)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3-expected158)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3-expected159)
        • PASSED [ 27%]
      • 2 ms
        passed(InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1-expected160)
        • PASSED [ 27%]
      • 1 ms
        failed(InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1-expected161)
        • FAILED [ 27%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1-expected161])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2-expected162)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)-expected163)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)-expected164)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2-expected165)
        • PASSED [ 27%]
      • 1 ms
        passed(InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?-expected166)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)-expected167)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H-expected168)
        • PASSED [ 27%]
      • 0 ms
        passed(InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2-expected169)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1-expected170)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2-expected171)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3-expected172)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3-expected172])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+-expected173)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1-expected174)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1-expected175)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)-expected176)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3-expected177)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3-expected178)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3-expected179)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3-expected180)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)-expected181)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2-expected182)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1-expected183)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1-expected183])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5...32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1-expected184)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1-expected184])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33...15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)-expected185)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C22H24ClN3OS2_ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H-expected186)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2-expected187)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)-expected188)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected189)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C7H16N2O2_ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H-expected190)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H-expected190])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1-expected191)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1-expected192)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1-expected192])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2-expected193)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1-expected194)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C22H24N2O8_H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0_/s1-expected195)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0./s1-expected195])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H27NO2_Cl/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;-expected196)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2-expected197)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1-expected198)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1-expected199)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1-expected200)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1-expected201)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1-expected202)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)-expected203)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3-expected204)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3-expected205)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1-expected206)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1-expected207)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3-expected208)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected209)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+-expected210)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C9H11N_ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0_/s1-expected211)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2-expected212)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3-expected213)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected214)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)-expected215)
        • PASSED [ 28%]
      • 1 ms
        passed(InChI=1S/C23H29ClFN3O4_H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2-expected216)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1-expected217)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C22H26NO3_BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1-expected218)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1-expected218])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1-expected219)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)-expected220)
        • PASSED [ 28%]
      • 1 ms
        failed(InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1-expected221)
        • FAILED [ 28%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1-expected221])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3-expected222)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1-expected223)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected224)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)-expected225)
        • PASSED [ 28%]
      • 0 ms
        passed(InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)-expected226)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)-expected227)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C19H28NO3_BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1-expected228)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1-expected228])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2-expected229)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3-expected230)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3-expected231)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2-expected232)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3-expected233)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3-expected234)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)-expected235)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)-expected235])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)-expected236)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)-expected237)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9--expected238)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3-expected239)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1-expected240)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)-expected241)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)-expected242)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)-expected243)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C20H30NO3_BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1-expected244)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1-expected244])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+-expected245)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)-expected246)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3-expected247)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3-expected247])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)-expected248)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)-expected248])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)-expected249)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected250)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)-expected251)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)-expected252)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected253)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected254)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1-expected255)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3-expected256)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)-expected257)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)-expected257])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1-expected258)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2-expected259)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)-expected260)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)-expected261)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1-expected262)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)-expected263)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3-expected264)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1-expected265)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1-expected266)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)-expected267)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1-expected268)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2-expected269)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13--expected270)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13--expected270])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13-'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)-expected271)
        • PASSED [ 29%]
      • 1 ms
        passed(InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)-expected272)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)-expected273)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)-expected273])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)-expected274)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)-expected274])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1-expected275)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3-expected276)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3-expected277)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3-expected277])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1-expected278)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1-expected278])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1-expected279)
        • PASSED [ 29%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected280)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C23H30NO3_BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1-expected281)
        • FAILED [ 29%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1-expected281])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)-expected282)
        • PASSED [ 29%]
      • 1 ms
        failed(InChI=1S/C9H13N2O2_BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1-expected283)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1-expected283])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)-expected284)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1-expected285)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)-expected286)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C21H26NO3_BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1-expected287)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1-expected287])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3-expected288)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2-expected289)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1-expected290)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1-expected290])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1-expected291)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1-expected291])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1-expected292)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)-expected293)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1-expected294)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C21H25N5O2_3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected296)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)-expected297)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)-expected297])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3-expected298)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3-expected299)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1-expected300)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1-expected300])
          array([[17]]) != array([18])
          test_input = 'InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)...1-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1'
          expected = array([18.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[17]]) == array([18])
          E Full diff:
          E - array([18])
          E ? ^
          E + array([[17]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1-expected301)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1-expected301])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31...-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2-expected302)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C11H9I3N2O4_Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1-expected303)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3-expected304)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1-expected305)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1-expected306)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)-expected307)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3-expected308)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1-expected309)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected310)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1-expected311)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3-expected312)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3-expected312])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2-expected313)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1-expected314)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1-expected314])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2-expected315)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3-expected316)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1-expected317)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)-expected318)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3-expected319)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)-expected320)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected321)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+-expected322)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+-expected322])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)-expected323)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25--expected324)
        • PASSED [ 30%]
      • 1 ms
        failed(InChI=1S/C15H16N2O6S2_2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1__/s1-expected325)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1-expected325])
          array([[5]]) != array([3])
          test_input = 'InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1../s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1-expected326)
        • PASSED [ 30%]
      • 8 ms
        passed(InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1-expected327)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)-expected328)
        • PASSED [ 30%]
      • 2 ms
        passed(InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1-expected329)
        • PASSED [ 30%]
      • 3 ms
        failed(InChI=1S/C20H23N7O7_Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0_/s1-expected330)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1-expected330])
          array([[10]]) != array([7])
          test_input = 'InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C22H24N2O9_2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1__/s1-expected331)
        • FAILED [ 30%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1-expected331])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3-expected332)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1-expected333)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)-expected334)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)-expected335)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3-expected336)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H-expected337)
        • PASSED [ 30%]
      • 0 ms
        passed(InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3-expected338)
        • PASSED [ 30%]
      • 1 ms
        passed(InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3-expected339)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3-expected340)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3-expected340])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3-expected341)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1-expected342)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1-expected342])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)-expected343)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)-expected343])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1-expected344)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1-expected344])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 3 ms
        failed(InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345])
          array([[9]]) != array([8])
          test_input = 'InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)-expected346)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)-expected347)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)-expected348)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)-expected348])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C2H6O3S2_Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1-expected349)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1-expected350)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1-expected350])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21?,23+,24-,26?,27?,28+,29?,31?,32?/m0/s1-expected351)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2-expected352)
        • PASSED [ 31%]
      • 3 ms
        passed(InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1-expected353)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)-expected354)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected355)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected356)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)-expected357)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1-expected358)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3-expected359)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1-expected360)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1-expected361)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1-expected362)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)-expected363)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)-expected363])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C22H27N3OS_2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1--expected364)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1--expected364])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2-expected365)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3-expected366)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected367)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3-expected368)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3-expected369)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3-expected369])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3', expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)-expected370)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected371)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected372)
        • PASSED [ 31%]
      • 2 ms
        failed(InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)-expected373)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)-expected373])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)...14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)-expected374)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1-expected375)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1-expected375])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 3 ms
        failed(InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1-expected376)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1-expected376])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1-expected377)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13--expected378)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1-expected379)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1-expected380)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1-expected381)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1-expected382)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1-expected382])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3-expected383)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3-expected384)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3-expected385)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3-expected386)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)-expected387)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H-expected388)
        • PASSED [ 31%]
      • 1 ms
        failed(InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1-expected389)
        • FAILED [ 31%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1-expected389])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected390)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2-expected391)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected392)
        • PASSED [ 31%]
      • 0 ms
        passed(InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)-expected393)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1-expected394)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1-expected395)
        • PASSED [ 31%]
      • 1 ms
        passed(InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2/t21-/m1/s1-expected396)
        • PASSED [ 32%]
      • 2 ms
        passed(InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1-expected397)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected398)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected399)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)-expected400)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)-expected401)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)-expected402)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1-expected403)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)-expected404)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)-expected405)
        • PASSED [ 32%]
      • 5 ms
        passed(InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1-expected406)
        • PASSED [ 32%]
      • 16 ms
        passed(InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3-expected407)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3-expected408)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3-expected409)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C3H6/c1-2-3-1/h1-3H2-expected410)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2-expected411)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected412)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3-expected413)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2-expected414)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H-expected415)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)/t17-/m1/s1-expected416)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m1/s1-expected417)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)-expected418)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)-expected419)
        • PASSED [ 32%]
      • 2 ms
        passed(InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)-expected420)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3-expected421)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-2-9-11(15)10(14)5-7-12(9)6-3-4-8-13/h5,7,13,15H,2-4,6,8H2,1H3-expected422)
        • PASSED [ 32%]
      • 1 ms
        failed(InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1-expected423)
        • FAILED [ 32%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1-expected423])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1-expected424)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3-expected425)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3-expected426)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected427)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)-expected428)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C10H17N_ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H-expected429)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected430)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected431)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3-expected432)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3-expected433)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected434)
        • PASSED [ 32%]
      • 1 ms
        failed(InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3-expected435)
        • FAILED [ 32%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3-expected435])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3-expected436)
        • FAILED [ 32%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3-expected436])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2-expected437)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H-expected438)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3-expected439)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3-expected440)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3-expected441)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3-expected442)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-3-4-6-11-7-5-9(12)10(13)8(11)2/h5,7,13H,3-4,6H2,1-2H3-expected443)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected444)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected445)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-7-9(13)8(12)3-5-10(7)4-2-6-11/h3,5,11,13H,2,4,6H2,1H3-expected446)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3-expected447)
        • PASSED [ 32%]
      • 1 ms
        passed(InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)-expected448)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3-expected449)
        • PASSED [ 32%]
      • 0 ms
        passed(InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1-expected450)
        • PASSED [ 32%]
      • 1 ms
        failed(InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3-expected451)
        • FAILED [ 32%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3-expected451])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2-expected452)
        • PASSED [ 32%]
      • 1 ms
        failed(InChI=1S/C20H25NO3_ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)-expected454)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3-expected455)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3-expected455])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3-expected456)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3-expected456])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C21H25NO_H2O4S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;(H2,1,2,3,4)-expected457)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2-expected458)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)-expected459)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1-expected460)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1-expected460])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-2...8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H-expected461)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)-expected462)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3-expected463)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3-expected464)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3-expected465)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)-expected466)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)-expected467)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3/t16-/m0/s1-expected468)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected469)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1-expected470)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1-expected470])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)-expected471)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3-expected472)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3-expected472])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3-expected473)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3-expected474)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3-expected474])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)-expected475)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)-expected475])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)-expected476)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3-expected477)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1-expected478)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)-expected479)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)-expected480)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3-expected481)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)-expected482)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3-expected483)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3-expected484)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C3H6O/c1-3(2)4/h1-2H3-expected485)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1-expected486)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1-expected486])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1-expected487)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1-expected487])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1-expected488)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15-,16+/m0/s1-expected489)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1-expected490)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected491)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1-expected492)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17-,18+/m0/s1-expected493)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1-expected494)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1-expected494])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected495)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected496)
        • PASSED [ 33%]
      • 1 ms
        failed(InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)-expected497)
        • FAILED [ 33%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)-expected497])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2-expected498)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H-expected499)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3-expected500)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3-expected501)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7--expected502)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)-expected503)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1-expected504)
        • PASSED [ 33%]
      • 1 ms
        passed(InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3-expected505)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)-expected506)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected507)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H-expected508)
        • PASSED [ 33%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)-expected509)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected510)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3-expected511)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3-expected512)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1-expected513)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1-expected513])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17-,18+/m0/s1-expected514)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1-expected515)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1-expected516)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1-expected517)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12--expected518)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12--expected518])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12-'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1-expected519)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)-expected520)
        • PASSED [ 34%]
      • 2 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected521)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3-expected522)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)-expected523)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)-expected523])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected524)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)-expected525)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1-expected526)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1-expected526])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected527)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3-expected528)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2-expected529)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3-expected530)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C15H21NO2_ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        passed(InChI=1S/C2HCl3/c3-1-2(4)5/h1H-expected532)
        • PASSED [ 34%]
      • 2 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected533)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected534)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected535)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected536)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2-expected537)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected538)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3-expected539)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3-expected540)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3-expected540])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,19H,1-2H3,(H,15,16)/b13-11+-expected541)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1-expected542)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1-expected543)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)-expected544)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)-expected545)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)/b15-13+-expected546)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C23H26N2O_CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)-expected547)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1-expected548)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1-expected548])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)2...)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3-expected549)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected550)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected551)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3-expected552)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3-expected553)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected554)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3-expected555)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3-expected556)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3-expected556])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3-expected557)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3-expected558)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3-expected559)
        • PASSED [ 34%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected560)
        • PASSED [ 34%]
      • 2 ms
        failed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected561)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected561])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3-expected562)
        • PASSED [ 34%]
      • 1 ms
        failed(InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3-expected563)
        • FAILED [ 34%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3-expected563])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)-expected564)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1-expected565)
        • PASSED [ 34%]
      • 1 ms
        passed(InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)-expected566)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3-expected567)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3-expected567])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1-expected568)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1-expected569)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1-expected570)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1-expected571)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16-/m1/s1-expected572)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C19H21NO_ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;-expected573)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C17H22N2O_C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)-expected574)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)-expected575)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+-expected576)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)-expected577)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)-expected577])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2-expected578)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3-expected579)
        • PASSED [ 35%]
      • 2 ms
        failed(InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)-expected580)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)-expected580])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+-expected581)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+-expected581])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)-expected582)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)-expected582])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected583)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected584)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected585)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected586)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1-expected587)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/m0/s1-expected588)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1-expected589)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1-expected590)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1-expected591)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1-expected592)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+-expected593)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)-expected594)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3-expected595)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5--expected596)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2-expected597)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3-expected598)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3-expected599)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)-expected600)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected601)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3-expected602)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3-expected603)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2-expected604)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2-expected604])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3-expected605)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10--expected606)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3-expected607)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3-expected607])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m1/s1-expected608)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1-expected609)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1-expected609])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)-expected610)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)-expected610])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C23H28F3N3OS_2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H-expected611)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected612)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)-expected613)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)-expected613])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2-expected614)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3-expected615)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3-expected616)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)-expected617)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected618)
        • PASSED [ 35%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected619)
        • PASSED [ 35%]
      • 1 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected620)
        • PASSED [ 35%]
      • 1 ms
        failed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected621)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected621])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected622)
        • FAILED [ 35%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected622])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected623)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected623])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected624)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected625)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2-expected626)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1-expected627)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)-expected628)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)-expected629)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3-expected630)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3-expected631)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3-expected631])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3-expected632)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3-expected633)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)-expected634)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)-expected634])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2-expected635)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1-expected636)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)-expected637)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected638)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)-expected639)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)-expected639])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)-expected640)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3-expected641)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected642)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1-expected643)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3-expected644)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)-expected645)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)-expected645])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3-expected646)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1-expected647)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3-expected648)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3-expected648])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3-expected649)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3-expected649])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)-expected650)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1-expected651)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)-expected652)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1-expected653)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+-expected654)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1-expected655)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1-expected656)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1-expected656])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)-expected657)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3-expected658)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1-expected659)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C18H13ClFN3_C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1--expected660)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3-expected661)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13?,16-,17-/m0/s1-expected662)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3-expected663)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1-expected664)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1-expected665)
        • PASSED [ 36%]
      • 1 ms
        failed(InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)-expected666)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)-expected666])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)-expected667)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3-expected668)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3-expected669)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1-expected670)
        • PASSED [ 36%]
      • 1 ms
        passed(InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1-expected671)
        • PASSED [ 36%]
      • 2 ms
        failed(InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3-expected672)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3-expected672])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1-expected673)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1-expected673])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1-expected674)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1-expected674])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1-expected675)
        • PASSED [ 36%]
      • 3 ms
        failed(InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1-expected676)
        • FAILED [ 36%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1-expected676])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)5...,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1-expected677)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3-expected678)
        • PASSED [ 36%]
      • 0 ms
        passed(InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3-expected679)
        • PASSED [ 37%]
      • 0 ms
        passed(InChI=1S/C13H18N2O4S2_Na/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15;/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19);/q;+1/p-1-expected680)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1-expected681)
        • PASSED [ 37%]
      • 1 ms
        failed(InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1-expected682)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1-expected682])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1-expected683)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1-expected683])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1-expected684)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,31,35-37,41,44-45H,7-13H2,1-3H3,(H,42,43)/b27-20-/t15-,16-,21-,26?,29+,30-/m0/s1-expected685)
        • PASSED [ 37%]
      • 0 ms
        passed(InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1-expected686)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1-expected687)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1-expected688)
        • PASSED [ 37%]
      • 0 ms
        passed(InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7?,8-,9+,11+,12+,13+,14-,15-,16-,17-/m1/s1-expected689)
        • PASSED [ 37%]
      • 2 ms
        failed(InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1-expected691)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1-expected691])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2-expected692)
        • PASSED [ 37%]
      • 0 ms
        passed(InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)-expected693)
        • PASSED [ 37%]
      • 2 ms
        passed(InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3-expected694)
        • PASSED [ 37%]
      • 2 ms
        passed(InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19?,20+,21+,22?,23-,24?,25?,26-,27?,29+,30?,31+,32?,33-,35?,36-,37?/m1/s1-expected695)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2-expected696)
        • PASSED [ 37%]
      • 1 ms
        failed(InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)-expected697)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)-expected697])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1-expected698)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1-expected698])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1-expected699)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1-expected699])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9?,13?,15?,16?,21?,26-/m0/s1-expected700)
        • PASSED [ 37%]
      • 1 ms
        failed(InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1-expected702)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1-expected703)
        • PASSED [ 37%]
      • 0 ms
        passed(InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected704)
        • PASSED [ 37%]
      • 1 ms
        failed(InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1-expected705)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1-expected705])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1-expected706)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1-expected707)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C13H13F3N6O4S3_Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1_/s1-expected708)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1-expected709)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1-expected710)
        • PASSED [ 37%]
      • 1 ms
        failed(InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)-expected711)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)-expected711])
          array([[11]]) != array([13])
          test_input = 'InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected713)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected714)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1-expected715)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1-expected716)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected717)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1-expected718)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1-expected719)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1-expected720)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1-expected721)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1-expected722)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1-expected723)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1-expected724)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1-expected725)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1-expected726)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1-expected727)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1-expected728)
        • PASSED [ 37%]
      • 1 ms
        failed(InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1-expected729)
        • FAILED [ 37%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1-expected729])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1-expected730)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C15H17N5O6S2_Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1_/s1-expected731)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C18H19N3O5S_H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1_/s1-expected732)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1-expected733)
        • PASSED [ 37%]
      • 0 ms
        passed(InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)-expected734)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1-expected735)
        • PASSED [ 37%]
      • 1 ms
        passed(InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1-expected736)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1-expected737)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C15H14N4O6S2_2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1__/s1-expected738)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1-expected740)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1-expected742)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1-expected743)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1-expected743])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1-expected744)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1-expected744])
          array([[9]]) != array([12])
          test_input = 'InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1-expected745)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1-expected745])
          array([[13]]) != array([16])
          test_input = 'InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1'
          expected = array([16.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([16])
          E Full diff:
          E - array([16])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1-expected746)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C13H13N3O6S_Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m0_/s1-expected747)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m0./s1-expected747])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m0./s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C18H19N3O6S_2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1__/s1-expected748)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1-expected748])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1-expected749)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1-expected749])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1-expected750)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1-expected750])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1-expected751)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected752)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1-expected753)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1-expected754)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1-expected755)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1-expected756)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1-expected757)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)-expected758)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)-expected759)
        • PASSED [ 38%]
      • 2 ms
        failed(InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1-expected760)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1-expected760])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3-expected761)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3-expected761])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2-expected762)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected763)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1-expected764)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1-expected765)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3-expected766)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3-expected766])
          array([[5]]) != array([9])
          test_input = 'InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1-expected767)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1-expected767])
          array([[10]]) != array([12])
          test_input = 'InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)...0-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2-expected768)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1-expected769)
        • PASSED [ 38%]
      • 2 ms
        failed(InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1-expected770)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1-expected770])
          array([[8]]) != array([13])
          test_input = 'InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13...8)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+-expected771)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C29H40N2O4_Cl/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;/t18-,21-,24+,25-;/m0_/s1-expected772)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected773)
        • PASSED [ 38%]
      • 3 ms
        passed(InChI=1S/C48H74O14_C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34?,35-,36-,37-,38?,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33?,34-,35-,36-,37?,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1-expected774)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11?,12?,16-,18?,27-/m1/s1-expected775)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1-expected776)
        • PASSED [ 38%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3-expected777)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3-expected778)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3-expected778])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1-expected779)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)-expected780)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)-expected781)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1-expected782)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C15H17F3N6O7S2_Na/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25;/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28);/t12-,14+;/m1_/s1-expected783)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1-expected784)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1-expected785)
        • PASSED [ 38%]
      • 1 ms
        passed(InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1-expected786)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1-expected787)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1-expected787])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1-expected788)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1-expected788])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3-expected789)
        • PASSED [ 38%]
      • 1 ms
        failed(InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790)
        • FAILED [ 38%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790])
          array([[9]]) != array([12])
          test_input = 'InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)-expected791)
        • PASSED [ 38%]
      • 0 ms
        passed(InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)-expected792)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19-'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1-expected794)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3-expected795)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3-expected796)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3-expected797)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1-expected798)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C12H17N3O4S_H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0_/s1-expected799)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0./s1-expected799])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0./s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)-expected800)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1-expected801)
        • PASSED [ 39%]
      • 2 ms
        failed(InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1-expected802)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1-expected802])
          array([[12]]) != array([14])
          test_input = 'InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-...1,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1-expected803)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1-expected803])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1-expected804)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1-expected805)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1-expected806)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)-expected807)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C16H16ClN3O4_H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1_/s1-expected808)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)-expected809)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0_/s1-expected810)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0./s1-expected810])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1-expected811)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3-expected812)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3-expected813)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C17H25N3O5S_3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1___/s1-expected814)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)-expected815)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1-expected816)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1-expected816])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3-expected817)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1-expected818)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1-expected819)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1-expected820)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1-expected820])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1-expected821)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1-expected821])
          array([[12]]) != array([14])
          test_input = 'InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-...8-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)-expected822)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)-expected823)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1-expected824)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1-expected824])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1-expected825)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1-expected826)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1-expected827)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3-expected828)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3-expected828])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3-expected829)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3-expected829])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3-expected830)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3-expected830])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,30-31H,5-6,22H2,1-2H3/b20-14-/t7-,9-,15-,21-/m0/s1-expected831)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1-expected832)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1-expected832])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23...25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17?,18-,19+,20+,21+,22+,23?,24?,25?,26?,27-,28?,29?,30-,31-,34?,35-/m0/s1-expected833)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1-expected834)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1-expected835)
        • PASSED [ 39%]
      • 2 ms
        failed(InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1-expected836)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1-expected836])
          array([[10]]) != array([14])
          test_input = 'InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)...25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,30,33-34,38,41-42H,5-6,9-12H2,1-3H3,(H,39,40)/b26-20-/t13?,15-,16-,21-,28+,29-/m0/s1-expected837)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)-expected838)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)-expected838])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C16H18N2O4S_Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);-expected839)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40-41,45-46,50,55-56H,14-15H2,1-5H3,(H,42,51)(H,53,54)/b32-23-/t18-,19-,24?,25?,26-,29?,35?,38+,39-/m0/s1-expected840)
        • PASSED [ 39%]
      • 0 ms
        passed(InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)-expected841)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,30,34-36,40-42H,7-14H2,1-3H3/b27-21--expected842)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1-expected843)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1-expected844)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1-expected844])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        passed(InChI=1S/C32H35N5O11S2_Na/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39;/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46);/q;+1/p-1/t23-,24-,25+,30-;/m1_/s1-expected845)
        • PASSED [ 39%]
      • 1 ms
        passed(InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18-,19+,23-/m1/s1-expected846)
        • PASSED [ 39%]
      • 1 ms
        failed(InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1-expected847)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1-expected847])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3-expected848)
        • FAILED [ 39%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3-expected848])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1-expected849)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)-expected850)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3-expected851)
        • PASSED [ 40%]
      • 8 ms
        passed(InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)-expected852)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2-expected853)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1-expected854)
        • PASSED [ 40%]
      • 2 ms
        failed(InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1-expected855)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1-expected855])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58...-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)-expected856)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)-expected856])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-...28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1-expected857)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1-expected857])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55...-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1-expected858)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1-expected858])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17...,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1-expected859)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1-expected859])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-1...16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1-expected860)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1-expected860])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(3...,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1-expected861)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1-expected861])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)...1/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C10H12N2O6S_Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1_/s1-expected862)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H12N2O6S.Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1./s1-expected862])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C10H12N2O6S.Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1./s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        passed(InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1-expected863)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1-expected864)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1-expected865)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/p-1-expected866)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/p-1-expected866])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/p-1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3-expected867)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3-expected867])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1-expected868)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1-expected868])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+-expected869)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+-expected869])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1-expected870)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+-expected871)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1-expected872)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1-expected873)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C16H19N3O4S_C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1-expected874)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C16H19N3O7S2_2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1__/s1-expected875)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H19N3O7S2.2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1-expected875])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C16H19N3O7S2.2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1-expected876)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1-expected877)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1-expected877])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1-expected878)
        • PASSED [ 40%]
      • 4 ms
        passed(InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1-expected879)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1-expected880)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3-expected881)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)-expected882)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1-expected883)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1-expected884)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1-expected884])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1-expected885)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3-expected886)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3-expected886])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1-expected887)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1-expected887])
          array([[9]]) != array([12])
          test_input = 'InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(...2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1-expected888)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)-expected889)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1-expected890)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1-expected890])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31.../h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12--expected891)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8-expected892)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1-expected893)
        • PASSED [ 40%]
      • 1 ms
        passed(InChI=1S/C18H23N5O2_ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H-expected894)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)-expected895)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1-expected896)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1-expected896])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)-expected897)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898])
          array([[11]]) != array([13])
          test_input = 'InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)-expected899)
        • PASSED [ 40%]
      • 0 ms
        passed(InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)-expected900)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)-expected901)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)-expected901])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected902)
        • PASSED [ 40%]
      • 1 ms
        failed(InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)-expected904)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)-expected904])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1-expected905)
        • FAILED [ 40%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1-expected905])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3-expected906)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3-expected906])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1-expected907)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1-expected907])
          array([[9]]) != array([13])
          test_input = 'InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1-expected908)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected909)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2-expected910)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2-expected910])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)-expected911)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3-expected912)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3-expected912])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1-expected913)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1-expected913])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3-expected914)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1-expected915)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1-expected916)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3-expected917)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3-expected918)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23?,24-,25?,26?,27?/m1/s1-expected919)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3-expected920)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1-expected921)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C26H38N2O4_ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H-expected922)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)-expected923)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)-expected924)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3-expected925)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1-expected926)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1-expected926])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1-expected927)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)-expected928)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)-expected929)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1-expected930)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1-expected931)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1-expected932)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1-expected932])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1-expected933)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1-expected933])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)-expected934)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1-expected935)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3-expected936)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C22H27NO2_ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H-expected937)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)-expected938)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected939)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3-expected940)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)-expected941)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2-expected942)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3-expected943)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3-expected944)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3-expected945)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3-expected945])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3-expected946)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3-expected947)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1-expected948)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)-expected949)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)-expected950)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2-expected951)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected952)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected952])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22)-expected953)
        • PASSED [ 41%]
      • 1 ms
        failed(InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3-expected954)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3-expected954])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected955)
        • FAILED [ 41%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected955])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1-expected956)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)-expected957)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2-expected958)
        • PASSED [ 41%]
      • 0 ms
        passed(InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2-expected959)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2-expected960)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)-expected961)
        • PASSED [ 41%]
      • 1 ms
        passed(InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2-expected962)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2-expected963)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3-expected964)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1-expected965)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3-expected966)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)-expected967)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3-expected968)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3-expected968])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)-expected969)
        • PASSED [ 42%]
      • 2 ms
        passed(InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected970)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1-expected971)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)-expected972)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13--expected973)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)-expected974)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)-expected974])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7,18H,4-5,8-10H2-expected975)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10--expected977)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C22H20N2_Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;-expected978)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2-expected979)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1-expected980)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1-expected981)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1-expected981])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1-expected982)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1-expected982])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1-expected983)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1-expected983])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2-expected984)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)-expected985)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C10H12N2O3S2/c13-6-1-8-11(6)3-5(16-8)10(15)4-12-7(14)2-9(12)17-10/h5,8-9,15H,1-4H2/t5?,8-,9-,10?/m1/s1-expected986)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2-expected987)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+-expected988)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1-expected989)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3-expected990)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1-expected991)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)-expected992)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)-expected993)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/CHBr3/c2-1(3)4/h1H-expected994)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)-expected995)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)-expected996)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3-expected997)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1-expected998)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)-expected999)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)-expected999])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3-expected1000)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)-expected1001)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1-expected1002)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1-expected1003)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3-expected1004)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3-expected1005)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3-expected1005])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3-expected1006)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15--expected1007)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3-expected1008)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)-expected1010)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)-expected1011)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)-expected1011])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)-expected1012)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)-expected1013)
        • PASSED [ 42%]
      • 1 ms
        failed(InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)-expected1014)
        • FAILED [ 42%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)-expected1014])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected1015)
        • PASSED [ 42%]
      • 15 ms
        passed(InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)-expected1016)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1-expected1017)
        • PASSED [ 42%]
      • 0 ms
        passed(InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)-expected1018)
        • PASSED [ 42%]
      • 1 ms
        passed(InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2-expected1019)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1-expected1020)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)-expected1021)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)-expected1022)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023])
          array([[10]]) != array([13])
          test_input = 'InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6?,7-/m1/s1-expected1024)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3-expected1025)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3-expected1026)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected1027)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)-expected1028)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1-expected1029)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1-expected1029])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2-expected1030)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1-expected1031)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1-expected1031])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m0/s1-expected1032)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C7H16N2/c8-9-6-7-4-2-1-3-5-7/h7,9H,1-6,8H2-expected1033)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3-expected1034)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3-expected1035)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+-expected1036)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2-expected1037)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3-expected1038)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1-expected1039)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1-expected1039])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3-expected1040)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)-expected1041)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)-expected1042)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)-expected1042])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1-expected1043)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1-expected1044)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1-expected1044])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)-expected1045)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1046)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1-expected1047)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1-expected1047])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1-expected1048)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1-expected1048])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3-expected1049)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3-expected1050)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2-expected1051)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected1052)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)-expected1053)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1-expected1054)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2-expected1055)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2-expected1055])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3-expected1056)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2-expected1057)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3-expected1058)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3-expected1059)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1-expected1060)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1-expected1060])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)-expected1061)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3-expected1062)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1-expected1063)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3-expected1064)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1-expected1065)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1-expected1065])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1-expected1066)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1-expected1066])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)3...5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1-expected1067)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1-expected1067])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21...24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3-expected1068)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3-expected1069)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)-expected1070)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)-expected1070])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+-expected1071)
        • PASSED [ 43%]
      • 1 ms
        failed(InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)-expected1072)
        • FAILED [ 43%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)-expected1072])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3-expected1073)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)-expected1074)
        • PASSED [ 43%]
      • 0 ms
        passed(InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3-expected1075)
        • PASSED [ 43%]
      • 1 ms
        passed(InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,18+,19+,20+,21?/m0/s1-expected1076)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)-expected1078)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24?,25+,26?/m0/s1-expected1079)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3-expected1080)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3-expected1080])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2-expected1081)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)-expected1082)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3-expected1083)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)-expected1084)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)-expected1085)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3-expected1086)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2-expected1087)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3-expected1088)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3-expected1089)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)-expected1090)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1-expected1091)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1-expected1092)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1-expected1093)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)-expected1094)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1-expected1095)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1-expected1095])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1-expected1096)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)-expected1097)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1-expected1098)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14?,15?,16?,18?,19?,20-,21-/m0/s1-expected1099)
        • PASSED [ 44%]
      • 2 ms
        failed(InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1-expected1100)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1-expected1100])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)-expected1101)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1-expected1102)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1-expected1102])
          array([[8]]) != array([11])
          test_input = 'InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)-expected1103)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)-expected1103])
          array([[18]]) != array([20])
          test_input = 'InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)'
          expected = array([20.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[18]]) == array([20])
          E Full diff:
          E - array([20])
          E ? ^^
          E + array([[18]])
          E ? ^^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2-expected1104)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1105)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1-expected1106)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1-expected1106])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3-expected1107)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)-expected1108)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3-expected1109)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3-expected1110)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)-expected1111)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)-expected1112)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)-expected1112])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)-expected1113)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)-expected1113])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1-expected1114)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3-expected1115)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3-expected1116)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1117)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1117])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H29NO3_ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H-expected1118)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)-expected1119)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3-expected1120)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1-expected1121)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3-expected1122)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2-expected1123)
        • PASSED [ 44%]
      • 1 ms
        failed(InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)-expected1124)
        • FAILED [ 44%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)-expected1124])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1-expected1125)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3-expected1126)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3-expected1127)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11--expected1128)
        • PASSED [ 44%]
      • 0 ms
        passed(InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3-expected1129)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2-expected1130)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2-expected1131)
        • PASSED [ 44%]
      • 1 ms
        passed(InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)-expected1132)
        • PASSED [ 45%]
      • 16 ms
        passed(InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3-expected1133)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3-expected1134)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3-expected1134])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2-expected1135)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+,14-,15-/m1/s1-expected1136)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3-expected1137)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)-expected1138)
        • PASSED [ 45%]
      • 2 ms
        failed(InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1-expected1139)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1-expected1139])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3-expected1140)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)-expected1141)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3-expected1142)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)-expected1143)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3-expected1144)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3-expected1145)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C2H4/c1-2/h1-2H2-expected1146)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13)-expected1147)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3-expected1148)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)-expected1149)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1-expected1150)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C23H31ClN2O3_C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+-expected1151)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3-expected1152)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3-expected1153)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3-expected1154)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)-expected1155)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)-expected1155])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3-expected1156)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3-expected1157)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1-expected1158)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)-expected1160)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)-expected1160])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3-expected1161)
        • PASSED [ 45%]
      • 2 ms
        failed(InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2-expected1162)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2-expected1162])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3-expected1163)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3-expected1163])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3-expected1164)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,20H,2-3,10H2,1H3/b17-14--expected1165)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2-expected1166)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)-expected1167)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)-expected1168)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)-expected1169)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)-expected1170)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)-expected1171)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3-expected1172)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3-expected1173)
        • PASSED [ 45%]
      • 0 ms
        passed(InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2-expected1174)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3-expected1175)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3-expected1175])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1-expected1176)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3-expected1177)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1-expected1178)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1-expected1178])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3-expected1179)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3-expected1179])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)-expected1180)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1-expected1181)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1-expected1182)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1183)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1183])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19H,5-8H2,1-2H3-expected1184)
        • PASSED [ 45%]
      • 1 ms
        passed(InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1-expected1185)
        • PASSED [ 45%]
      • 1 ms
        failed(InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1-expected1186)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1-expected1186])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3-expected1187)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3-expected1187])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3-expected1188)
        • FAILED [ 45%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3-expected1188])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3-expected1189)
        • PASSED [ 46%]
      • 2 ms
        failed(InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1-expected1190)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1-expected1190])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1-expected1191)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3-expected1192)
        • PASSED [ 46%]
      • 2 ms
        failed(InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3-expected1193)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3-expected1193])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        passed(InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2-expected1194)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)-expected1195)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)-expected1196)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2-expected1197)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1198)
        • PASSED [ 46%]
      • 1 ms
        failed(InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3-expected1199)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3-expected1199])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1-expected1200)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1-expected1200])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2-expected1201)
        • PASSED [ 46%]
      • 1 ms
        failed(InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3-expected1202)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3-expected1202])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2-expected1203)
        • PASSED [ 46%]
      • 2 ms
        passed(InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1-expected1204)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C15H21F3N2O2_C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1--expected1205)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)-expected1206)
        • PASSED [ 46%]
      • 2 ms
        passed(InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1-expected1207)
        • PASSED [ 46%]
      • 2 ms
        failed(InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1-expected1208)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1-expected1208])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3-expected1209)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C14H15N2O2P/c15-16-14(17)11-19(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11,15H2,(H,16,17)-expected1210)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1-expected1211)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)-expected1212)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3-expected1213)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2-expected1214)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2-expected1215)
        • PASSED [ 46%]
      • 1 ms
        failed(InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)-expected1217)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1-expected1218)
        • PASSED [ 46%]
      • 2 ms
        failed(InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3-expected1219)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3-expected1219])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3-expected1220)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C19H29N5O2_ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H-expected1221)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2-expected1222)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3-expected1223)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1-expected1224)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1-expected1225)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)-expected1226)
        • PASSED [ 46%]
      • 1 ms
        failed(InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3-expected1227)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3-expected1227])
          array([[15]]) != array([16])
          test_input = 'InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3'
          expected = array([16.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[15]]) == array([16])
          E Full diff:
          E - array([16])
          E ? ^
          E + array([[15]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1-expected1228)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)-expected1229)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3-expected1230)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2-expected1231)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3-expected1232)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1-expected1233)
        • PASSED [ 46%]
      • 2 ms
        failed(InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1-expected1234)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1-expected1234])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1-expected1235)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1-expected1235])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C25H34O8_H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0_/s1-expected1236)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1-expected1236])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1-expected1237)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1-expected1237])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3-expected1238)
        • FAILED [ 46%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3-expected1238])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1-expected1239)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3-expected1240)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)-expected1241)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2-expected1242)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1-expected1243)
        • PASSED [ 46%]
      • 0 ms
        passed(InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+-expected1244)
        • PASSED [ 46%]
      • 2 ms
        passed(InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3-expected1245)
        • PASSED [ 46%]
      • 1 ms
        passed(InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3-expected1246)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3-expected1247)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3-expected1248)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2-expected1249)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected1250)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3-expected1251)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)-expected1252)
        • PASSED [ 47%]
      • 1 ms
        failed(InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)-expected1253)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)-expected1253])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)-expected1254)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3-expected1255)
        • PASSED [ 47%]
      • 1 ms
        failed(InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1256)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1256])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 2 ms
        failed(InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1-expected1257)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1-expected1257])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)...)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1-expected1258)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1-expected1259)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3-expected1260)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3-expected1261)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2-expected1262)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2-expected1263)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2-expected1264)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1-expected1265)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3-expected1266)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2-expected1267)
        • PASSED [ 47%]
      • 1 ms
        failed(InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1-expected1268)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1-expected1268])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C26H27ClN2O_ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H-expected1269)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3-expected1270)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)-expected1271)
        • PASSED [ 47%]
      • 1 ms
        failed(InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14--expected1272)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14--expected1272])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1273)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1-expected1274)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1-expected1275)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C18H17Cl2N3O3_H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2-expected1276)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3-expected1277)
        • PASSED [ 47%]
      • 1 ms
        failed(InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3-expected1278)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3-expected1278])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3-expected1279)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3-expected1279])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)-expected1280)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2-expected1281)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1282)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3-expected1283)
        • PASSED [ 47%]
      • 1 ms
        failed(InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)-expected1284)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)-expected1284])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1-expected1285)
        • FAILED [ 47%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1-expected1285])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)-expected1286)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1-expected1287)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1-expected1288)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C15H24N2O3_ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H-expected1289)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3-expected1290)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3-expected1291)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3-expected1292)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)-expected1293)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3-expected1294)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1-expected1295)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)-expected1296)
        • PASSED [ 47%]
      • 15 ms
        passed(InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3-expected1297)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3-expected1298)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)-expected1299)
        • PASSED [ 47%]
      • 12 ms
        passed(InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)-expected1300)
        • PASSED [ 47%]
      • 1 ms
        passed(InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3-expected1301)
        • PASSED [ 47%]
      • 0 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1-expected1302)
        • PASSED [ 48%]
      • 2 ms
        failed(InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1-expected1303)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1-expected1303])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3-expected1304)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3-expected1304])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3-expected1305)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3-expected1305])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)-expected1306)
        • PASSED [ 48%]
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected1307)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3-expected1308)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3-expected1308])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3-expected1309)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3-expected1310)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1-expected1311)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1-expected1311])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)-expected1312)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)-expected1313)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)-expected1313])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected1314)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)-expected1315)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)-expected1316)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+-expected1317)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)-expected1318)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)-expected1318])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1-expected1319)
        • PASSED [ 48%]
      • 1 ms
        passed(InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+-expected1320)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected1321)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)-expected1322)
        • PASSED [ 48%]
      • 1 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1-expected1323)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3-expected1324)
        • PASSED [ 48%]
      • 1 ms
        passed(InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3-expected1325)
        • PASSED [ 48%]
      • 1 ms
        passed(InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)-expected1326)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3-expected1327)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3-expected1327])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1-expected1328)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1-expected1328])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)-expected1329)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)-expected1329])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1-expected1330)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1-expected1330])
          array([[16]]) != array([17])
          test_input = 'InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)...29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1'
          expected = array([17.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[16]]) == array([17])
          E Full diff:
          E - array([17])
          E ? ^
          E + array([[16]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3-expected1331)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3-expected1331])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1-expected1332)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2-expected1333)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C29H33FO4_H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1_/s1-expected1334)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2-expected1335)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1-expected1336)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1-expected1337)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C14H16N2_ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H-expected1338)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C14H16N2.ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H-expected1338])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H16N2.ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,15H,5-6,8-10H2-expected1339)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)-expected1340)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C25H32ClN5O2_ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H-expected1341)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)-expected1342)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)-expected1343)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)-expected1344)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)-expected1345)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1-expected1346)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1-expected1346])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6...3)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1-expected1347)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1-expected1347])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2-expected1348)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)-expected1349)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3-expected1350)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected1351)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected1351])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)-expected1352)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)-expected1352])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3-expected1353)
        • PASSED [ 48%]
      • 1 ms
        failed(InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)-expected1354)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)-expected1354])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        failed(InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1-expected1355)
        • FAILED [ 48%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1-expected1355])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8--expected1356)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3-expected1357)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C15H24N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12H,2-8,10H2,1H3,(H2,16,17,18,19)-expected1358)
        • PASSED [ 48%]
      • 0 ms
        passed(InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2-expected1359)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2-expected1360)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2-expected1361)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)-expected1362)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1-expected1363)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3-expected1364)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+-expected1365)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3-expected1366)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H-expected1367)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3-expected1368)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3-expected1369)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1-expected1370)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3-expected1371)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)-expected1372)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3-expected1373)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)-expected1374)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1-expected1375)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1-expected1375])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)-expected1376)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3-expected1377)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3-expected1378)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3-expected1379)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1-expected1380)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)-expected1381)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)-expected1382)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3-expected1383)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1-expected1384)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1-expected1384])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3-expected1385)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1-expected1386)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2-expected1387)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2-expected1388)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)-expected1389)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)-expected1389])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1-expected1390)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2-expected1391)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3-expected1392)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3-expected1392])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 0 ms
        passed(InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2-expected1393)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+-expected1394)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected1395)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2-expected1396)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)-expected1397)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3-expected1398)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)-expected1399)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3-expected1400)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3-expected1401)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3-expected1402)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1-expected1403)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1-expected1403])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected1404)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)-expected1405)
        • PASSED [ 49%]
      • 0 ms
        passed(InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2-expected1406)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1-expected1407)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1-expected1408)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1-expected1408])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2-expected1409)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3-expected1410)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2-expected1411)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2-expected1411])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3-expected1412)
        • PASSED [ 49%]
      • 1 ms
        failed(InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3-expected1413)
        • FAILED [ 49%]
        • test_featurizers.py:33 (test_num_rotable_bond_featurizer[InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3-expected1413])
          array([[23]]) != array([24])
          test_input = 'InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3'
          expected = array([24.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_rotable"
          ),
          )
          def test_num_rotable_bond_featurizer(test_input, expected):
          featurizer = NumRotableBondsFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[23]]) == array([24])
          E Full diff:
          E - array([24])
          E ? ^
          E + array([[23]])
          E ? + ^^
          test_featurizers.py:46: AssertionError
      • 1 ms
        passed(InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1-expected1414)
        • PASSED [ 49%]
      • 1 ms
        passed(InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)-expected1415)
        • PASSED [ 50%]
    • 1.01 s
      test_num_hacceptor_featurizer
      • 0 ms
        passed(InChI=1S/C16H21NO2_Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;-expected0)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected1)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected2)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected2])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20)-expected3)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1-expected4)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1-expected4])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1-expected5)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1-expected6)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1-expected6])
          array([[11]]) != array([10])
          test_input = 'InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3-expected7)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3-expected7])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1-expected8)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)-expected9)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3-expected10)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3-expected10])
          array([[8]]) != array([7])
          test_input = 'InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1-expected11)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1-expected11])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected12)
        • PASSED [ 50%]
      • 1 ms
        passed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)-expected13)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3-expected14)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3-expected15)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3-expected15])
          array([[8]]) != array([6])
          test_input = 'InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected16)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1-expected17)
        • PASSED [ 50%]
      • 1 ms
        passed(InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)-expected18)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)-expected19)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)-expected19])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3-expected20)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1-expected21)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected22)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected22])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1-expected23)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3-expected24)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)-expected25)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3-expected26)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3-expected26])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3-expected27)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3-expected27])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected28)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected28])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C23H27N5O7S_H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1_/s1-expected29)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H27N5O7S.H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1./s1-expected29])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C23H27N5O7S.H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1./s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected30)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected30])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1-expected31)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1-expected31])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected32)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3-expected33)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3-expected33])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3-expected34)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3-expected35)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3-expected35])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected36)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected36])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3-expected37)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2-expected38)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)-expected39)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+-expected40)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+-expected40])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1-expected41)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)-expected42)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3-expected43)
        • PASSED [ 50%]
      • 1 ms
        passed(InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1-expected44)
        • PASSED [ 50%]
      • 1 ms
        passed(InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3-expected45)
        • PASSED [ 50%]
      • 1 ms
        passed(InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1-expected46)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected47)
        • PASSED [ 50%]
      • 1 ms
        failed(InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2-expected48)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2-expected48])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1-expected49)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected50)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)-expected51)
        • PASSED [ 50%]
      • 1 ms
        passed(InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected52)
        • PASSED [ 50%]
      • 3 ms
        failed(InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1-expected53)
        • FAILED [ 50%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1-expected53])
          array([[19]]) != array([21])
          test_input = 'InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-...79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1'
          expected = array([21.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[19]]) == array([21])
          E Full diff:
          E - array([21])
          E ? ^
          E + array([[19]])
          E ? ^ ++
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2-expected54)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3-expected55)
        • PASSED [ 50%]
      • 0 ms
        passed(InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)-expected56)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected57)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C17H17Cl2N_ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0_/s1-expected58)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1-expected58])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected59)
        • PASSED [ 51%]
      • 1 ms
        passed(InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1-expected60)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3-expected61)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected62)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected62])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected63)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected63])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C16H17N5O7S2_Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0_/s1-expected64)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1-expected64])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected65)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2-expected66)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)-expected67)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)-expected68)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1-expected69)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected71)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected71])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C11H17BrN_C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1-expected72)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected73)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected73])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3-expected74)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3-expected74])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)-expected75)
        • PASSED [ 51%]
      • 1 ms
        passed(InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14+/m0/s1-expected76)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected77)
        • PASSED [ 51%]
      • 1 ms
        passed(InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1-expected78)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected79)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)-expected80)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected81)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3-expected82)
        • PASSED [ 51%]
      • 1 ms
        passed(InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)-expected83)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected84)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected84])
          array([[0]]) != array([3])
          test_input = 'InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2', expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected85)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected85])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1-expected87)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3-expected88)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)-expected89)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected90)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected90])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)-expected91)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)-expected91])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1-expected92)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1-expected92])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/2C7H8N4O2_C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2-expected93)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2-expected93])
          array([[12]]) != array([8])
          test_input = 'InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[12]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3-expected94)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C16H19N3O5S_3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1___/s1-expected95)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1-expected95])
          array([[6]]) != array([10])
          test_input = 'InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected96)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected96])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1-expected97)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C26H32F3N3O2S_C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;5-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;1-2H2,(H,5,6)(H,7,8)-expected98)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H32F3N3O2S.C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;5-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;1-2H2,(H,5,6)(H,7,8)-expected98])
          array([[8]]) != array([13])
          test_input = 'InChI=1S/C26H32F3N3O2S.C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;5-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;1-2H2,(H,5,6)(H,7,8)'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)-expected99)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)-expected100)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)-expected100])
          array([[5]]) != array([3])
          test_input = 'InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1-expected101)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1-expected102)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3-expected103)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)-expected104)
        • PASSED [ 51%]
      • 1 ms
        passed(InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1-expected105)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)-expected106)
        • PASSED [ 51%]
      • 1 ms
        passed(InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1-expected107)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)-expected108)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)-expected108])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2-expected109)
        • PASSED [ 51%]
      • 0 ms
        passed(InChI=1S/CH3O5P_3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3-expected110)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)-expected111)
        • FAILED [ 51%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)-expected111])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H22N2O5S_Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1_/s1-expected112)
        • PASSED [ 51%]
      • 1 ms
        failed(InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)-expected113)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)-expected113])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1-expected114)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)-expected115)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)-expected115])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected116)
        • PASSED [ 52%]
      • 1 ms
        passed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0_/s1-expected117)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected118)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected118])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1-expected119)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1-expected119])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1-expected120)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1-expected120])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)-expected121)
        • PASSED [ 52%]
      • 2 ms
        failed(InChI=1S/C14H14N8O4S3_Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1_/s1-expected122)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1-expected122])
          array([[13]]) != array([12])
          test_input = 'InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1./s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1-expected123)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1-expected123])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)-expected124)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)-expected124])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1-expected125)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3-expected126)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3-expected126])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected127)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3-expected128)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2-expected129)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C8H12N2_H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)-expected130)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)-expected130])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)-expected131)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)-expected131])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)-expected132)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1-expected133)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2-expected134)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)-expected135)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)-expected135])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1-expected136)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1-expected136])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1-expected137)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1-expected137])
          array([[8]]) != array([6])
          test_input = 'InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1-expected138)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)-expected139)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)-expected140)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)-expected140])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)-expected141)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1-expected142)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1-expected142])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)-expected143)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)-expected143])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3-expected144)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)-expected145)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)-expected145])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H-expected146)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H-expected146])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1-expected147)
        • PASSED [ 52%]
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected148)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+-expected149)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+-expected149])
          array([[3]]) != array([7])
          test_input = 'InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)-expected150)
        • PASSED [ 52%]
      • 1 ms
        passed(InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6--expected151)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)-expected152)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)-expected152])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2-expected153)
        • PASSED [ 52%]
      • 1 ms
        passed(InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1-expected154)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)-expected155)
        • PASSED [ 52%]
      • 1 ms
        passed(InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3-expected156)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2-expected157)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3-expected158)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3-expected159)
        • PASSED [ 52%]
      • 2 ms
        passed(InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1-expected160)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1-expected161)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1-expected161])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2-expected162)
        • PASSED [ 52%]
      • 1 ms
        failed(InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)-expected163)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)-expected163])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)-expected164)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)-expected164])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2-expected165)
        • PASSED [ 52%]
      • 2 ms
        failed(InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?-expected166)
        • FAILED [ 52%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?-expected166])
          array([[6]]) != array([10])
          test_input = 'InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)-expected167)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H-expected168)
        • PASSED [ 52%]
      • 0 ms
        passed(InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2-expected169)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1-expected170)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1-expected170])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2-expected171)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3-expected172)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+-expected173)
        • PASSED [ 53%]
      • 2 ms
        passed(InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1-expected174)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1-expected175)
        • PASSED [ 53%]
      • 2 ms
        failed(InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)-expected176)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)-expected176])
          array([[7]]) != array([3])
          test_input = 'InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3-expected177)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3-expected178)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3-expected179)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3-expected180)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)-expected181)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2-expected182)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2-expected182])
          array([[2]]) != array([6])
          test_input = 'InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1-expected183)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1-expected184)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)-expected185)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)-expected185])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H24ClN3OS2_ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H-expected186)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H24ClN3OS2.ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H-expected186])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C22H24ClN3OS2.ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2-expected187)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)-expected188)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)-expected188])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected189)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C7H16N2O2_ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H-expected190)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1-expected191)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1-expected192)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2-expected193)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1-expected194)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C22H24N2O8_H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0_/s1-expected195)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C18H27NO2_Cl/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;-expected196)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2-expected197)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2-expected197])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1-expected198)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1-expected199)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1-expected200)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1-expected201)
        • PASSED [ 53%]
      • 1 ms
        passed(InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1-expected202)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)-expected203)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)-expected203])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3-expected204)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3-expected205)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1-expected206)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1-expected207)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3-expected208)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected209)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+-expected210)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+-expected210])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H11N_ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0_/s1-expected211)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0./s1-expected211])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2-expected212)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2-expected212])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3-expected213)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected214)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected214])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)-expected215)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C23H29ClFN3O4_H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2-expected216)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2-expected216])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1-expected217)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1-expected217])
          array([[8]]) != array([7])
          test_input = 'InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H26NO3_BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1-expected218)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1-expected218])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1-expected219)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)-expected220)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)-expected220])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1-expected221)
        • PASSED [ 53%]
      • 0 ms
        passed(InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3-expected222)
        • PASSED [ 53%]
      • 1 ms
        failed(InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1-expected223)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1-expected223])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected224)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected224])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)-expected225)
        • FAILED [ 53%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)-expected225])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)-expected226)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)-expected226])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)-expected227)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)-expected227])
          array([[8]]) != array([6])
          test_input = 'InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H28NO3_BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1-expected228)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1-expected228])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2-expected229)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2-expected229])
          array([[3]]) != array([7])
          test_input = 'InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3-expected230)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3-expected230])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3-expected231)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3-expected231])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2-expected232)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3-expected233)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3-expected234)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)-expected235)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)-expected236)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)-expected236])
          array([[8]]) != array([6])
          test_input = 'InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)-expected237)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)-expected237])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9--expected238)
        • PASSED [ 54%]
      • 1 ms
        passed(InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3-expected239)
        • PASSED [ 54%]
      • 1 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1-expected240)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)-expected241)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)-expected241])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)-expected242)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)-expected243)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C20H30NO3_BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1-expected244)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1-expected244])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C20H30NO3.BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+-expected245)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)-expected246)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3-expected247)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)-expected248)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)-expected248])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)-expected249)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)-expected249])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected250)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)-expected251)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)-expected251])
          array([[5]]) != array([10])
          test_input = 'InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)-expected252)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)-expected252])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected253)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected254)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected254])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1-expected255)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3-expected256)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3-expected256])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)-expected257)
        • PASSED [ 54%]
      • 2 ms
        failed(InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1-expected258)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1-expected258])
          array([[12]]) != array([9])
          test_input = 'InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19...48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[12]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2-expected259)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)-expected260)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)-expected260])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)-expected261)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1-expected262)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)-expected263)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3-expected264)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1-expected265)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1-expected266)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1-expected266])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)-expected267)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1-expected268)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1-expected268])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2-expected269)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13--expected270)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13--expected270])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13-'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)-expected271)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)-expected271])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)-expected272)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)-expected272])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)-expected273)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)-expected274)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)-expected274])
          array([[3]]) != array([1])
          test_input = 'InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1-expected275)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1-expected275])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3-expected276)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3-expected277)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3-expected277])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1-expected278)
        • PASSED [ 54%]
      • 1 ms
        passed(InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1-expected279)
        • PASSED [ 54%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected280)
        • PASSED [ 54%]
      • 2 ms
        failed(InChI=1S/C23H30NO3_BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1-expected281)
        • FAILED [ 54%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1-expected281])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)-expected282)
        • PASSED [ 54%]
      • 1 ms
        failed(InChI=1S/C9H13N2O2_BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1-expected283)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1-expected283])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)-expected284)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)-expected284])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1-expected285)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)-expected286)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)-expected286])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H26NO3_BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1-expected287)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1-expected287])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3-expected288)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2-expected289)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1-expected290)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1-expected291)
        • PASSED [ 55%]
      • 2 ms
        failed(InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1-expected292)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1-expected292])
          array([[9]]) != array([12])
          test_input = 'InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)-expected293)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)-expected293])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1-expected294)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1-expected294])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H25N5O2_3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected296)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected296])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)-expected297)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)-expected297])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3-expected298)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3-expected299)
        • PASSED [ 55%]
      • 2 ms
        passed(InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1-expected300)
        • PASSED [ 55%]
      • 1 ms
        passed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1-expected301)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2-expected302)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2-expected302])
          array([[1]]) != array([8])
          test_input = 'InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C11H9I3N2O4_Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1-expected303)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3-expected304)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3-expected304])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1-expected305)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1-expected305])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        passed(InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1-expected306)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)-expected307)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)-expected307])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3-expected308)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3-expected308])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1-expected309)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected310)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected310])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1-expected311)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3-expected312)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2-expected313)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1-expected314)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2-expected315)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3-expected316)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1-expected317)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)-expected318)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)-expected318])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3-expected319)
        • PASSED [ 55%]
      • 1 ms
        passed(InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)-expected320)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected321)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected321])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+-expected322)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)-expected323)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)-expected323])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25--expected324)
        • PASSED [ 55%]
      • 1 ms
        passed(InChI=1S/C15H16N2O6S2_2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1__/s1-expected325)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1-expected326)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1-expected326])
          array([[8]]) != array([7])
          test_input = 'InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1-expected327)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1-expected327])
          array([[6]]) != array([3])
          test_input = 'InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)-expected328)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)-expected328])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 6 ms
        failed(InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1-expected329)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1-expected329])
          array([[17]]) != array([18])
          test_input = 'InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)6...-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1'
          expected = array([18.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[17]]) == array([18])
          E Full diff:
          E - array([18])
          E ? ^
          E + array([[17]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H23N7O7_Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0_/s1-expected330)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C22H24N2O9_2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1__/s1-expected331)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1-expected331])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3-expected332)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1-expected333)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1-expected333])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)-expected334)
        • PASSED [ 55%]
      • 1 ms
        failed(InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)-expected335)
        • FAILED [ 55%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)-expected335])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3-expected336)
        • PASSED [ 55%]
      • 0 ms
        passed(InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H-expected337)
        • PASSED [ 55%]
      • 1 ms
        passed(InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3-expected338)
        • PASSED [ 55%]
      • 1 ms
        passed(InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3-expected339)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3-expected340)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3-expected341)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1-expected342)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)-expected343)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)-expected343])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1-expected344)
        • PASSED [ 56%]
      • 2 ms
        failed(InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345])
          array([[10]]) != array([12])
          test_input = 'InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)-expected346)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)-expected347)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)-expected348)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C2H6O3S2_Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1-expected349)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1-expected350)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21?,23+,24-,26?,27?,28+,29?,31?,32?/m0/s1-expected351)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2-expected352)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2-expected352])
          array([[1]]) != array([4])
          test_input = 'InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 7 ms
        failed(InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1-expected353)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1-expected353])
          array([[25]]) != array([26])
          test_input = 'InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56...91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1'
          expected = array([26.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[25]]) == array([26])
          E Full diff:
          E - array([26])
          E ? ^
          E + array([[25]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)-expected354)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)-expected354])
          array([[6]]) != array([11])
          test_input = 'InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected355)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected356)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)-expected357)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)-expected357])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1-expected358)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3-expected359)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1-expected360)
        • PASSED [ 56%]
      • 3 ms
        failed(InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1-expected361)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1-expected361])
          array([[11]]) != array([10])
          test_input = 'InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1-expected362)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1-expected362])
          array([[8]]) != array([7])
          test_input = 'InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)-expected363)
        • PASSED [ 56%]
      • 2 ms
        failed(InChI=1S/C22H27N3OS_2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1--expected364)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1--expected364])
          array([[8]]) != array([13])
          test_input = 'InChI=1S/C22H27N3OS.2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2-expected365)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3-expected366)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected367)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected367])
          array([[0]]) != array([3])
          test_input = 'InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2', expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3-expected368)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3-expected369)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)-expected370)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)-expected370])
          array([[9]]) != array([8])
          test_input = 'InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected371)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected371])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected372)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)-expected373)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)-expected374)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)-expected374])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1-expected375)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1-expected376)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1-expected377)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13--expected378)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13--expected378])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13-'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1-expected379)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1-expected379])
          array([[8]]) != array([7])
          test_input = 'InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1-expected380)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1-expected381)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1-expected382)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1-expected382])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3-expected383)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3-expected384)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3-expected385)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3-expected386)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3-expected386])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)-expected387)
        • PASSED [ 56%]
      • 0 ms
        passed(InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H-expected388)
        • PASSED [ 56%]
      • 1 ms
        failed(InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1-expected389)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1-expected389])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected390)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected390])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2-expected391)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2-expected391])
          array([[3]]) != array([9])
          test_input = 'InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected392)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected392])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)-expected393)
        • FAILED [ 56%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)-expected393])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1-expected394)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1-expected395)
        • PASSED [ 56%]
      • 1 ms
        passed(InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2/t21-/m1/s1-expected396)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1-expected397)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1-expected397])
          array([[2]]) != array([5])
          test_input = 'InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected398)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected399)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected399])
          array([[5]]) != array([3])
          test_input = 'InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)-expected400)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)-expected400])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)-expected401)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)-expected402)
        • PASSED [ 57%]
      • 2 ms
        failed(InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1-expected403)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1-expected403])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)-expected404)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)-expected404])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)-expected405)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)-expected405])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 3 ms
        passed(InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1-expected406)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3-expected407)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3-expected408)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3-expected409)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C3H6/c1-2-3-1/h1-3H2-expected410)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2-expected411)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected412)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3-expected413)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2-expected414)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H-expected415)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H-expected415])
          array([[1]]) != array([6])
          test_input = 'InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)/t17-/m1/s1-expected416)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m1/s1-expected417)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)-expected418)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)-expected418])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)-expected419)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)-expected419])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)-expected420)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)-expected420])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3-expected421)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-2-9-11(15)10(14)5-7-12(9)6-3-4-8-13/h5,7,13,15H,2-4,6,8H2,1H3-expected422)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1-expected423)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1-expected424)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1-expected424])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3-expected425)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3-expected426)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected427)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected427])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)-expected428)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)-expected428])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H17N_ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H-expected429)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H-expected429])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected430)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected431)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected431])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3-expected432)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3-expected433)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected434)
        • PASSED [ 57%]
      • 1 ms
        passed(InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3-expected435)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3-expected436)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3-expected436])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2-expected437)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2-expected437])
          array([[1]]) != array([4])
          test_input = 'InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H-expected438)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H-expected438])
          array([[0]]) != array([3])
          test_input = 'InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H', expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3-expected439)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3-expected440)
        • PASSED [ 57%]
      • 1 ms
        passed(InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3-expected441)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3-expected442)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-3-4-6-11-7-5-9(12)10(13)8(11)2/h5,7,13H,3-4,6H2,1-2H3-expected443)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected444)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected445)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-7-9(13)8(12)3-5-10(7)4-2-6-11/h3,5,11,13H,2,4,6H2,1H3-expected446)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3-expected447)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)-expected448)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)-expected448])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3-expected449)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3-expected449])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1-expected450)
        • PASSED [ 57%]
      • 0 ms
        passed(InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3-expected451)
        • PASSED [ 57%]
      • 1 ms
        failed(InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2-expected452)
        • FAILED [ 57%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2-expected452])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H25NO3_ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)-expected454)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)-expected454])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3-expected455)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3-expected456)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C21H25NO_H2O4S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;(H2,1,2,3,4)-expected457)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H25NO.H2O4S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;(H2,1,2,3,4)-expected457])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C21H25NO.H2O4S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;(H2,1,2,3,4)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2-expected458)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)-expected459)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)-expected459])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1-expected460)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H-expected461)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H-expected461])
          array([[1]]) != array([6])
          test_input = 'InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)-expected462)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)-expected462])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3-expected463)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3-expected463])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3-expected464)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3-expected465)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)-expected466)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)-expected466])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)-expected467)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)-expected467])
          array([[5]]) != array([9])
          test_input = 'InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3/t16-/m0/s1-expected468)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected469)
        • PASSED [ 58%]
      • 1 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1-expected470)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)-expected471)
        • PASSED [ 58%]
      • 1 ms
        passed(InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3-expected472)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3-expected473)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3-expected474)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)-expected475)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)-expected476)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)-expected476])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3-expected477)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3-expected477])
          array([[6]]) != array([3])
          test_input = 'InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1-expected478)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)-expected479)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)-expected479])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)-expected480)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3-expected481)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)-expected482)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)-expected482])
          array([[6]]) != array([3])
          test_input = 'InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3-expected483)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3-expected484)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C3H6O/c1-3(2)4/h1-2H3-expected485)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1-expected486)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1-expected487)
        • PASSED [ 58%]
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1-expected488)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15-,16+/m0/s1-expected489)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1-expected490)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1-expected490])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected491)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1-expected492)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1-expected492])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17-,18+/m0/s1-expected493)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1-expected494)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected495)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected496)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)-expected497)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)-expected497])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2-expected498)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2-expected498])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H-expected499)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3-expected500)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3-expected501)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7--expected502)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)-expected503)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)-expected503])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1-expected504)
        • PASSED [ 58%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3-expected505)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)-expected506)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)-expected506])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected507)
        • PASSED [ 58%]
      • 1 ms
        failed(InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H-expected508)
        • FAILED [ 58%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H-expected508])
          array([[0]]) != array([4])
          test_input = 'InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H', expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)-expected509)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)-expected509])
          array([[6]]) != array([3])
          test_input = 'InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected510)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected510])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3-expected511)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3-expected512)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3-expected512])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1-expected513)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17-,18+/m0/s1-expected514)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1-expected515)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1-expected516)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1-expected517)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12--expected518)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12--expected518])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12-'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1-expected519)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)-expected520)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)-expected520])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected521)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3-expected522)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)-expected523)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected524)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)-expected525)
        • PASSED [ 59%]
      • 16 ms
        passed(InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1-expected526)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected527)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3-expected528)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2-expected529)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2-expected529])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3-expected530)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C15H21NO2_ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C2HCl3/c3-1-2(4)5/h1H-expected532)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected533)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected534)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected535)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected536)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2-expected537)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected538)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected538])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3-expected539)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3-expected540)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,19H,1-2H3,(H,15,16)/b13-11+-expected541)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1-expected542)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1-expected543)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)-expected544)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)-expected544])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)-expected545)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)-expected545])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)/b15-13+-expected546)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C23H26N2O_CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)-expected547)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H26N2O.CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)-expected547])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C23H26N2O.CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1-expected548)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3-expected549)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected550)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected551)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3-expected552)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3-expected553)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected554)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3-expected555)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3-expected556)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3-expected557)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3-expected558)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3-expected559)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected560)
        • PASSED [ 59%]
      • 0 ms
        passed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected561)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3-expected562)
        • FAILED [ 59%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3-expected562])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3-expected563)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)-expected564)
        • PASSED [ 59%]
      • 1 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1-expected565)
        • PASSED [ 59%]
      • 1 ms
        failed(InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)-expected566)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)-expected566])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3-expected567)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1-expected568)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1-expected569)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1-expected569])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1-expected570)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1-expected570])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1-expected571)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1-expected571])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16-/m1/s1-expected572)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C19H21NO_ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;-expected573)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;-expected573])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H22N2O_C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)-expected574)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)-expected574])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)-expected575)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)-expected575])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+-expected576)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+-expected576])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)-expected577)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2-expected578)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2-expected578])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3-expected579)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3-expected579])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)-expected580)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)-expected580])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+-expected581)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)-expected582)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected583)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected584)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected585)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected586)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1-expected587)
        • PASSED [ 60%]
      • 2 ms
        passed(InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/m0/s1-expected588)
        • PASSED [ 60%]
      • 2 ms
        failed(InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1-expected589)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1-expected589])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1-expected590)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1-expected590])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1-expected591)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1-expected591])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        passed(InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1-expected592)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+-expected593)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+-expected593])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)-expected594)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)-expected594])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3-expected595)
        • PASSED [ 60%]
      • 2 ms
        failed(InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5--expected596)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5--expected596])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2-expected597)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2-expected597])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3-expected598)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3-expected598])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3-expected599)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)-expected600)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)-expected600])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected601)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected601])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3-expected602)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3-expected602])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3-expected603)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2-expected604)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3-expected605)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10--expected606)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3-expected607)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m1/s1-expected608)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1-expected609)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)-expected610)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C23H28F3N3OS_2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H-expected611)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H28F3N3OS.2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H-expected611])
          array([[5]]) != array([10])
          test_input = 'InChI=1S/C23H28F3N3OS.2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected612)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)-expected613)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2-expected614)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3-expected615)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3-expected616)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)-expected617)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)-expected617])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected618)
        • PASSED [ 60%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected619)
        • PASSED [ 60%]
      • 1 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected620)
        • PASSED [ 60%]
      • 1 ms
        failed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected621)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected621])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected622)
        • FAILED [ 60%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected622])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected623)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected623])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected624)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected624])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected625)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected625])
          array([[5]]) != array([3])
          test_input = 'InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2-expected626)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2-expected626])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1-expected627)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)-expected628)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)-expected629)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3-expected630)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3-expected631)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3-expected632)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3-expected632])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3-expected633)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)-expected634)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2-expected635)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2-expected635])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1-expected636)
        • PASSED [ 61%]
      • 1 ms
        passed(InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)-expected637)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected638)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected638])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 7 ms
        passed(InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)-expected639)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)-expected640)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)-expected640])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3-expected641)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected642)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected642])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1-expected643)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3-expected644)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3-expected644])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)-expected645)
        • PASSED [ 61%]
      • 1 ms
        passed(InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3-expected646)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1-expected647)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3-expected648)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3-expected649)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)-expected650)
        • PASSED [ 61%]
      • 2 ms
        passed(InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1-expected651)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)-expected652)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)-expected652])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1-expected653)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1-expected653])
          array([[8]]) != array([5])
          test_input = 'InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+-expected654)
        • PASSED [ 61%]
      • 1 ms
        passed(InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1-expected655)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1-expected656)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1-expected656])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)-expected657)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3-expected658)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1-expected659)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1-expected659])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H13ClFN3_C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1--expected660)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1--expected660])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3-expected661)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3-expected661])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13?,16-,17-/m0/s1-expected662)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3-expected663)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1-expected664)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1-expected665)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)-expected666)
        • PASSED [ 61%]
      • 1 ms
        passed(InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)-expected667)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3-expected668)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3-expected669)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1-expected670)
        • PASSED [ 61%]
      • 1 ms
        passed(InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1-expected671)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3-expected672)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1-expected673)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1-expected673])
          array([[2]]) != array([5])
          test_input = 'InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1-expected674)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1-expected674])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1-expected675)
        • PASSED [ 61%]
      • 1 ms
        passed(InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1-expected676)
        • PASSED [ 61%]
      • 1 ms
        failed(InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1-expected677)
        • FAILED [ 61%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1-expected677])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3-expected678)
        • PASSED [ 61%]
      • 0 ms
        passed(InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3-expected679)
        • PASSED [ 62%]
      • 0 ms
        passed(InChI=1S/C13H18N2O4S2_Na/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15;/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19);/q;+1/p-1-expected680)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1-expected681)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1-expected681])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1-expected682)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1-expected683)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1-expected683])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1-expected684)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1-expected684])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,31,35-37,41,44-45H,7-13H2,1-3H3,(H,42,43)/b27-20-/t15-,16-,21-,26?,29+,30-/m0/s1-expected685)
        • PASSED [ 62%]
      • 1 ms
        passed(InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1-expected686)
        • PASSED [ 62%]
      • 1 ms
        passed(InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1-expected687)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1-expected688)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1-expected688])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7?,8-,9+,11+,12+,13+,14-,15-,16-,17-/m1/s1-expected689)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1-expected691)
        • PASSED [ 62%]
      • 0 ms
        passed(InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2-expected692)
        • PASSED [ 62%]
      • 0 ms
        passed(InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)-expected693)
        • PASSED [ 62%]
      • 0 ms
        passed(InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3-expected694)
        • PASSED [ 62%]
      • 1 ms
        passed(InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19?,20+,21+,22?,23-,24?,25?,26-,27?,29+,30?,31+,32?,33-,35?,36-,37?/m1/s1-expected695)
        • PASSED [ 62%]
      • 0 ms
        passed(InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2-expected696)
        • PASSED [ 62%]
      • 0 ms
        passed(InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)-expected697)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1-expected698)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1-expected698])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1-expected699)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1-expected699])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9?,13?,15?,16?,21?,26-/m0/s1-expected700)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701])
          array([[11]]) != array([14])
          test_input = 'InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1-expected702)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1-expected702])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1-expected703)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1-expected703])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected704)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected704])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1-expected705)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1-expected705])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1-expected706)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1-expected706])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1-expected707)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1-expected707])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C13H13F3N6O4S3_Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1_/s1-expected708)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H13F3N6O4S3.Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1./s1-expected708])
          array([[11]]) != array([13])
          test_input = 'InChI=1S/C13H13F3N6O4S3.Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1./s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1-expected709)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1-expected709])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1-expected710)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1-expected710])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)-expected711)
        • PASSED [ 62%]
      • 2 ms
        failed(InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected713)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected713])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected714)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected714])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1-expected715)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1-expected715])
          array([[10]]) != array([12])
          test_input = 'InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1-expected716)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1-expected716])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected717)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected717])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1-expected718)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1-expected718])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1-expected719)
        • PASSED [ 62%]
      • 3 ms
        failed(InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1-expected720)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1-expected720])
          array([[9]]) != array([12])
          test_input = 'InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1-expected721)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1-expected721])
          array([[13]]) != array([14])
          test_input = 'InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1-expected722)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1-expected723)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1-expected723])
          array([[13]]) != array([14])
          test_input = 'InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1-expected724)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1-expected724])
          array([[12]]) != array([15])
          test_input = 'InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1'
          expected = array([15.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([15])
          E Full diff:
          E - array([15])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1-expected725)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1-expected725])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1-expected726)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1-expected726])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1-expected727)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1-expected727])
          array([[14]]) != array([15])
          test_input = 'InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1'
          expected = array([15.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[14]]) == array([15])
          E Full diff:
          E - array([15])
          E ? ^
          E + array([[14]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 3 ms
        failed(InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1-expected728)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1-expected728])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1-expected729)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1-expected729])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1-expected730)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1-expected730])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-...18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C15H17N5O6S2_Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1_/s1-expected731)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H17N5O6S2.Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1./s1-expected731])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C15H17N5O6S2.Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1./s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H19N3O5S_H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1_/s1-expected732)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1-expected732])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        passed(InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1-expected733)
        • PASSED [ 62%]
      • 1 ms
        failed(InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)-expected734)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)-expected734])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1-expected735)
        • FAILED [ 62%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1-expected735])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1-expected736)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1-expected736])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1-expected737)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C15H14N4O6S2_2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1__/s1-expected738)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1-expected738])
          array([[7]]) != array([12])
          test_input = 'InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739])
          array([[11]]) != array([13])
          test_input = 'InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1-expected740)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1-expected740])
          array([[14]]) != array([15])
          test_input = 'InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1'
          expected = array([15.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[14]]) == array([15])
          E Full diff:
          E - array([15])
          E ? ^
          E + array([[14]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741])
          array([[10]]) != array([13])
          test_input = 'InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1-expected742)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1-expected742])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1-expected743)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1-expected743])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1-expected744)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1-expected745)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1-expected746)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1-expected746])
          array([[12]]) != array([14])
          test_input = 'InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C13H13N3O6S_Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m0_/s1-expected747)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C18H19N3O6S_2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1__/s1-expected748)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1-expected748])
          array([[7]]) != array([10])
          test_input = 'InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1-expected749)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1-expected749])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1-expected750)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1-expected750])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1-expected751)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected752)
        • PASSED [ 63%]
      • 0 ms
        passed(InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1-expected753)
        • PASSED [ 63%]
      • 2 ms
        failed(InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1-expected754)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1-expected754])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1-expected755)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1-expected755])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1-expected756)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1-expected756])
          array([[11]]) != array([10])
          test_input = 'InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1-expected757)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1-expected757])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)-expected758)
        • PASSED [ 63%]
      • 4 ms
        passed(InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)-expected759)
        • PASSED [ 63%]
      • 2 ms
        failed(InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1-expected760)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1-expected760])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3-expected761)
        • PASSED [ 63%]
      • 0 ms
        passed(InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2-expected762)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected763)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected763])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1-expected764)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1-expected765)
        • PASSED [ 63%]
      • 0 ms
        passed(InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3-expected766)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1-expected767)
        • PASSED [ 63%]
      • 0 ms
        passed(InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2-expected768)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1-expected769)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1-expected770)
        • PASSED [ 63%]
      • 3 ms
        failed(InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+-expected771)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+-expected771])
          array([[21]]) != array([20])
          test_input = 'InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(...-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+'
          expected = array([20.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[21]]) == array([20])
          E Full diff:
          E - array([20])
          E ? ^
          E + array([[21]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C29H40N2O4_Cl/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;/t18-,21-,24+,25-;/m0_/s1-expected772)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected773)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected773])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        passed(InChI=1S/C48H74O14_C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34?,35-,36-,37-,38?,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33?,34-,35-,36-,37?,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1-expected774)
        • PASSED [ 63%]
      • 1 ms
        passed(InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11?,12?,16-,18?,27-/m1/s1-expected775)
        • PASSED [ 63%]
      • 2 ms
        failed(InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1-expected776)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1-expected776])
          array([[22]]) != array([20])
          test_input = 'InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)...30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1'
          expected = array([20.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[22]]) == array([20])
          E Full diff:
          E - array([20])
          E ? ^
          E + array([[22]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3-expected777)
        • PASSED [ 63%]
      • 0 ms
        passed(InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3-expected778)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1-expected779)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1-expected779])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)-expected780)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)-expected780])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)-expected781)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)-expected781])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1-expected782)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1-expected782])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C15H17F3N6O7S2_Na/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25;/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28);/t12-,14+;/m1_/s1-expected783)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H17F3N6O7S2.Na/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25;/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28);/t12-,14+;/m1./s1-expected783])
          array([[12]]) != array([15])
          test_input = 'InChI=1S/C15H17F3N6O7S2.Na/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25;/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28);/t12-,14+;/m1./s1'
          expected = array([15.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([15])
          E Full diff:
          E - array([15])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1-expected784)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1-expected784])
          array([[14]]) != array([15])
          test_input = 'InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)1...29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1'
          expected = array([15.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[14]]) == array([15])
          E Full diff:
          E - array([15])
          E ? ^
          E + array([[14]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1-expected785)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1-expected785])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1-expected786)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1-expected786])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1-expected787)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1-expected787])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1-expected788)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1-expected788])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3-expected789)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790)
        • FAILED [ 63%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790])
          array([[11]]) != array([12])
          test_input = 'InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        passed(InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)-expected791)
        • PASSED [ 63%]
      • 1 ms
        failed(InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)-expected792)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)-expected792])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793])
          array([[13]]) != array([11])
          test_input = 'InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19-'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1-expected794)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1-expected794])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3-expected795)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3-expected796)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3-expected797)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1-expected798)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C12H17N3O4S_H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0_/s1-expected799)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0./s1-expected799])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0./s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)-expected800)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1-expected801)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1-expected801])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1-expected802)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1-expected803)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1-expected804)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1-expected804])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1-expected805)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1-expected806)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)-expected807)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C16H16ClN3O4_H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1_/s1-expected808)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1-expected808])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)-expected809)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)-expected809])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0_/s1-expected810)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1-expected811)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1-expected811])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3-expected812)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3-expected813)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C17H25N3O5S_3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1___/s1-expected814)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1.../s1-expected814])
          array([[6]]) != array([10])
          test_input = 'InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1.../s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)-expected815)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)-expected815])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1-expected816)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1-expected816])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3-expected817)
        • PASSED [ 64%]
      • 2 ms
        failed(InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1-expected818)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1-expected818])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1-expected819)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1-expected819])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1-expected820)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1-expected820])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1-expected821)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)-expected822)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)-expected823)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1-expected824)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1-expected825)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1-expected825])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1-expected826)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1-expected827)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3-expected828)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3-expected829)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3-expected830)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,30-31H,5-6,22H2,1-2H3/b20-14-/t7-,9-,15-,21-/m0/s1-expected831)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,30-31H,5-6,22H2,1-2H3/b20-14-/t7-,9-,15-,21-/m0/s1-expected831])
          array([[11]]) != array([10])
          test_input = 'InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,30-31H,5-6,22H2,1-2H3/b20-14-/t7-,9-,15-,21-/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[11]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^
          E + array([[11]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1-expected832)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17?,18-,19+,20+,21+,22+,23?,24?,25?,26?,27-,28?,29?,30-,31-,34?,35-/m0/s1-expected833)
        • PASSED [ 64%]
      • 2 ms
        failed(InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1-expected834)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1-expected834])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1-expected835)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1-expected835])
          array([[8]]) != array([10])
          test_input = 'InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1-expected836)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,30,33-34,38,41-42H,5-6,9-12H2,1-3H3,(H,39,40)/b26-20-/t13?,15-,16-,21-,28+,29-/m0/s1-expected837)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)-expected838)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C16H18N2O4S_Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);-expected839)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);-expected839])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40-41,45-46,50,55-56H,14-15H2,1-5H3,(H,42,51)(H,53,54)/b32-23-/t18-,19-,24?,25?,26-,29?,35?,38+,39-/m0/s1-expected840)
        • PASSED [ 64%]
      • 1 ms
        failed(InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)-expected841)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)-expected841])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,30,34-36,40-42H,7-14H2,1-3H3/b27-21--expected842)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,30,34-36,40-42H,7-14H2,1-3H3/b27-21--expected842])
          array([[13]]) != array([12])
          test_input = 'InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,30,34-36,40-42H,7-14H2,1-3H3/b27-21-'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1-expected843)
        • PASSED [ 64%]
      • 2 ms
        failed(InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1-expected844)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1-expected844])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C32H35N5O11S2_Na/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39;/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46);/q;+1/p-1/t23-,24-,25+,30-;/m1_/s1-expected845)
        • FAILED [ 64%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C32H35N5O11S2.Na/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39;/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46);/q;+1/p-1/t23-,24-,25+,30-;/m1./s1-expected845])
          array([[12]]) != array([13])
          test_input = 'InChI=1S/C32H35N5O11S2.Na/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-...)14-16-39;/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46);/q;+1/p-1/t23-,24-,25+,30-;/m1./s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18-,19+,23-/m1/s1-expected846)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1-expected847)
        • PASSED [ 64%]
      • 0 ms
        passed(InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3-expected848)
        • PASSED [ 64%]
      • 1 ms
        passed(InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1-expected849)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)-expected850)
        • PASSED [ 65%]
      • 0 ms
        passed(InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3-expected851)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)-expected852)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)-expected852])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2-expected853)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1-expected854)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1-expected854])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1-expected855)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)-expected856)
        • PASSED [ 65%]
      • 2 ms
        passed(InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1-expected857)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1-expected858)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1-expected859)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1-expected860)
        • PASSED [ 65%]
      • 2 ms
        failed(InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1-expected861)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1-expected861])
          array([[13]]) != array([12])
          test_input = 'InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)...1/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[13]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[13]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C10H12N2O6S_Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1_/s1-expected862)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1-expected863)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1-expected864)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1-expected865)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/p-1-expected866)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3-expected867)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1-expected868)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+-expected869)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1-expected870)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+-expected871)
        • PASSED [ 65%]
      • 2 ms
        failed(InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1-expected872)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1-expected872])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1-expected873)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1-expected873])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C16H19N3O4S_C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1-expected874)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H19N3O4S.C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1-expected874])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C16H19N3O4S.C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)1...(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 3 ms
        failed(InChI=1S/C16H19N3O7S2_2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1__/s1-expected875)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H19N3O7S2.2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1-expected875])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C16H19N3O7S2.2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1../s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1-expected876)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1-expected877)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1-expected878)
        • PASSED [ 65%]
      • 3 ms
        failed(InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1-expected879)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1-expected879])
          array([[33]]) != array([34])
          test_input = 'InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)1...,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1'
          expected = array([34.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[33]]) == array([34])
          E Full diff:
          E - array([34])
          E ? ^
          E + array([[33]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1-expected880)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1-expected880])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3-expected881)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3-expected881])
          array([[10]]) != array([7])
          test_input = 'InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)-expected882)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)-expected882])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1-expected883)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1-expected883])
          array([[10]]) != array([13])
          test_input = 'InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1-expected884)
        • PASSED [ 65%]
      • 0 ms
        passed(InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1-expected885)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3-expected886)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1-expected887)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1-expected888)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)-expected889)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)-expected889])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1-expected890)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12--expected891)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12--expected891])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12-'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8-expected892)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8-expected892])
          array([[0]]) != array([4])
          test_input = 'InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8', expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1-expected893)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C18H23N5O2_ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H-expected894)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H-expected894])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)-expected895)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1-expected896)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)-expected897)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)-expected897])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898])
          array([[10]]) != array([11])
          test_input = 'InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^
          E + array([[10]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)-expected899)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)-expected899])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)-expected900)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)-expected900])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)-expected901)
        • PASSED [ 65%]
      • 1 ms
        failed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected902)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected902])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903)
        • FAILED [ 65%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)-expected904)
        • PASSED [ 65%]
      • 1 ms
        passed(InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1-expected905)
        • PASSED [ 65%]
      • 0 ms
        passed(InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3-expected906)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1-expected907)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1-expected908)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1-expected908])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected909)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected909])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2-expected910)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)-expected911)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3-expected912)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1-expected913)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3-expected914)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1-expected915)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1-expected916)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3-expected917)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3-expected918)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3-expected918])
          array([[1]]) != array([5])
          test_input = 'InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23?,24-,25?,26?,27?/m1/s1-expected919)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3-expected920)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1-expected921)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C26H38N2O4_ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H-expected922)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H38N2O4.ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H-expected922])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C26H38N2O4.ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)-expected923)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)-expected923])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)-expected924)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)-expected924])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3-expected925)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3-expected925])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1-expected926)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1-expected927)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)-expected928)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)-expected928])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)-expected929)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)-expected929])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1-expected930)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1-expected930])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1-expected931)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1-expected931])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1-expected932)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1-expected932])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1-expected933)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1-expected933])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)-expected934)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1-expected935)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1-expected935])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3-expected936)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C22H27NO2_ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H-expected937)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H-expected937])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)-expected938)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected939)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3-expected940)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)-expected941)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)-expected941])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2-expected942)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2-expected942])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3-expected943)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3-expected944)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3-expected945)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3-expected946)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3-expected947)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1-expected948)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)-expected949)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)-expected949])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)-expected950)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2-expected951)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected952)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected952])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22)-expected953)
        • PASSED [ 66%]
      • 0 ms
        passed(InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3-expected954)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected955)
        • PASSED [ 66%]
      • 1 ms
        passed(InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1-expected956)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)-expected957)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)-expected957])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2-expected958)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2-expected958])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2-expected959)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2-expected959])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2-expected960)
        • PASSED [ 66%]
      • 1 ms
        failed(InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)-expected961)
        • FAILED [ 66%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)-expected961])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2-expected962)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2-expected963)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2-expected963])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3-expected964)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3-expected964])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1-expected965)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1-expected965])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3-expected966)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3-expected966])
          array([[8]]) != array([5])
          test_input = 'InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)-expected967)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)-expected967])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3-expected968)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3-expected968])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)-expected969)
        • PASSED [ 67%]
      • 1 ms
        passed(InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected970)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1-expected971)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1-expected971])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)-expected972)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)-expected972])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13--expected973)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13--expected973])
          array([[7]]) != array([10])
          test_input = 'InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)-expected974)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7,18H,4-5,8-10H2-expected975)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10--expected977)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C22H20N2_Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;-expected978)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H20N2.Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;-expected978])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C22H20N2.Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2-expected979)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1-expected980)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1-expected981)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1-expected981])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1-expected982)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1-expected982])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1-expected983)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1-expected983])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2-expected984)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)-expected985)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C10H12N2O3S2/c13-6-1-8-11(6)3-5(16-8)10(15)4-12-7(14)2-9(12)17-10/h5,8-9,15H,1-4H2/t5?,8-,9-,10?/m1/s1-expected986)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2-expected987)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2-expected987])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+-expected988)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+-expected988])
          array([[12]]) != array([14])
          test_input = 'InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-...46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[12]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^
          E + array([[12]])
          E ? + ^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1-expected989)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1-expected989])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3-expected990)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3-expected990])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1-expected991)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)-expected992)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)-expected993)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)-expected993])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/CHBr3/c2-1(3)4/h1H-expected994)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)-expected995)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)-expected996)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)-expected996])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3-expected997)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3-expected997])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1-expected998)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1-expected998])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)-expected999)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3-expected1000)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)-expected1001)
        • PASSED [ 67%]
      • 1 ms
        passed(InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1-expected1002)
        • PASSED [ 67%]
      • 1 ms
        passed(InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1-expected1003)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3-expected1004)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3-expected1004])
          array([[8]]) != array([5])
          test_input = 'InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3-expected1005)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3-expected1006)
        • PASSED [ 67%]
      • 1 ms
        passed(InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15--expected1007)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3-expected1008)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)-expected1010)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)-expected1011)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)-expected1012)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)-expected1012])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)-expected1013)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)-expected1014)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)-expected1014])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected1015)
        • PASSED [ 67%]
      • 1 ms
        failed(InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)-expected1016)
        • FAILED [ 67%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)-expected1016])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1-expected1017)
        • PASSED [ 67%]
      • 0 ms
        passed(InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)-expected1018)
        • PASSED [ 67%]
      • 3 ms
        passed(InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2-expected1019)
        • PASSED [ 68%]
      • 2 ms
        failed(InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1-expected1020)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1-expected1020])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)-expected1021)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)-expected1021])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)-expected1022)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6?,7-/m1/s1-expected1024)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3-expected1025)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3-expected1026)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected1027)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)-expected1028)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)-expected1028])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1-expected1029)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2-expected1030)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2-expected1030])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1-expected1031)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1-expected1031])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m0/s1-expected1032)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C7H16N2/c8-9-6-7-4-2-1-3-5-7/h7,9H,1-6,8H2-expected1033)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3-expected1034)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3-expected1035)
        • PASSED [ 68%]
      • 1 ms
        passed(InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+-expected1036)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2-expected1037)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2-expected1037])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3-expected1038)
        • PASSED [ 68%]
      • 2 ms
        failed(InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1-expected1039)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1-expected1039])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3-expected1040)
        • PASSED [ 68%]
      • 1 ms
        passed(InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)-expected1041)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)-expected1042)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)-expected1042])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1-expected1043)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1-expected1043])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1-expected1044)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1-expected1044])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)-expected1045)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1046)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1046])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1-expected1047)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1-expected1047])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1-expected1048)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1-expected1048])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3-expected1049)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3-expected1049])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3-expected1050)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2-expected1051)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2-expected1051])
          array([[3]]) != array([7])
          test_input = 'InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected1052)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)-expected1053)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)-expected1053])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1-expected1054)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2-expected1055)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3-expected1056)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2-expected1057)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2-expected1057])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3-expected1058)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3-expected1059)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1-expected1060)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1-expected1060])
          array([[6]]) != array([8])
          test_input = 'InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)-expected1061)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3-expected1062)
        • PASSED [ 68%]
      • 1 ms
        passed(InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1-expected1063)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3-expected1064)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1-expected1065)
        • PASSED [ 68%]
      • 1 ms
        passed(InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1-expected1066)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1-expected1067)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1-expected1067])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21...24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3-expected1068)
        • PASSED [ 68%]
      • 1 ms
        passed(InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3-expected1069)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)-expected1070)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+-expected1071)
        • PASSED [ 68%]
      • 1 ms
        passed(InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)-expected1072)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3-expected1073)
        • PASSED [ 68%]
      • 1 ms
        failed(InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)-expected1074)
        • FAILED [ 68%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)-expected1074])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3-expected1075)
        • PASSED [ 68%]
      • 0 ms
        passed(InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,18+,19+,20+,21?/m0/s1-expected1076)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)-expected1078)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24?,25+,26?/m0/s1-expected1079)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3-expected1080)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2-expected1081)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)-expected1082)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)-expected1082])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3-expected1083)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)-expected1084)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)-expected1084])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)-expected1085)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3-expected1086)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2-expected1087)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3-expected1088)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3-expected1088])
          array([[7]]) != array([4])
          test_input = 'InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3-expected1089)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)-expected1090)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1-expected1091)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1-expected1091])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1-expected1092)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1-expected1093)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1-expected1093])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)-expected1094)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1-expected1095)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1-expected1095])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1-expected1096)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1-expected1096])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)-expected1097)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)-expected1097])
          array([[3]]) != array([1])
          test_input = 'InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1-expected1098)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14?,15?,16?,18?,19?,20-,21-/m0/s1-expected1099)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1-expected1100)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)-expected1101)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1-expected1102)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)-expected1103)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2-expected1104)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2-expected1104])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1105)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1105])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1-expected1106)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1-expected1106])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3-expected1107)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)-expected1108)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)-expected1108])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3-expected1109)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3-expected1109])
          array([[7]]) != array([4])
          test_input = 'InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3-expected1110)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)-expected1111)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)-expected1112)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)-expected1113)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1-expected1114)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3-expected1115)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3-expected1115])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3-expected1116)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1117)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C24H29NO3_ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H-expected1118)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H-expected1118])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)-expected1119)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3-expected1120)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1-expected1121)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3-expected1122)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2-expected1123)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2-expected1123])
          array([[4]]) != array([8])
          test_input = 'InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)-expected1124)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1-expected1125)
        • PASSED [ 69%]
      • 0 ms
        passed(InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3-expected1126)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3-expected1127)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3-expected1127])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11--expected1128)
        • PASSED [ 69%]
      • 1 ms
        failed(InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3-expected1129)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3-expected1129])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2-expected1130)
        • FAILED [ 69%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2-expected1130])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2-expected1131)
        • PASSED [ 69%]
      • 1 ms
        passed(InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)-expected1132)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3-expected1133)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3-expected1134)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2-expected1135)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+,14-,15-/m1/s1-expected1136)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3-expected1137)
        • PASSED [ 70%]
      • 1 ms
        passed(InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)-expected1138)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1-expected1139)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3-expected1140)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)-expected1141)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3-expected1142)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3-expected1142])
          array([[7]]) != array([4])
          test_input = 'InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)-expected1143)
        • PASSED [ 70%]
      • 1 ms
        passed(InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3-expected1144)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3-expected1145)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C2H4/c1-2/h1-2H2-expected1146)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13)-expected1147)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3-expected1148)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)-expected1149)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1-expected1150)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1-expected1150])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C23H31ClN2O3_C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+-expected1151)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H31ClN2O3.C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+-expected1151])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C23H31ClN2O3.C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3-expected1152)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3-expected1152])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3-expected1153)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3-expected1154)
        • PASSED [ 70%]
      • 1 ms
        passed(InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)-expected1155)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3-expected1156)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3-expected1156])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3-expected1157)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3-expected1157])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1-expected1158)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)-expected1160)
        • PASSED [ 70%]
      • 1 ms
        passed(InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3-expected1161)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2-expected1162)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2-expected1162])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3-expected1163)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3-expected1164)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,20H,2-3,10H2,1H3/b17-14--expected1165)
        • PASSED [ 70%]
      • 0 ms
        passed(InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2-expected1166)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)-expected1167)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)-expected1167])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)-expected1168)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)-expected1168])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)-expected1169)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)-expected1170)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)-expected1170])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)-expected1171)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)-expected1171])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3-expected1172)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3-expected1173)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3-expected1173])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2-expected1174)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3-expected1175)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3-expected1175])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1-expected1176)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1-expected1176])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3-expected1177)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3-expected1177])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1-expected1178)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1-expected1178])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3-expected1179)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3-expected1179])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)-expected1180)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)-expected1180])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1-expected1181)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1-expected1181])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1-expected1182)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1-expected1182])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1183)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1183])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19H,5-8H2,1-2H3-expected1184)
        • PASSED [ 70%]
      • 1 ms
        failed(InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1-expected1185)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1-expected1185])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1-expected1186)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1-expected1186])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3-expected1187)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3-expected1187])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3-expected1188)
        • FAILED [ 70%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3-expected1188])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3-expected1189)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3-expected1189])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1-expected1190)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1-expected1190])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1-expected1191)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1-expected1191])
          array([[1]]) != array([4])
          test_input = 'InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3-expected1192)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3-expected1192])
          array([[2]]) != array([5])
          test_input = 'InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3-expected1193)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3-expected1193])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2-expected1194)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2-expected1194])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)-expected1195)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)-expected1195])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)-expected1196)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)-expected1196])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2-expected1197)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2-expected1197])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1198)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1198])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3-expected1199)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3-expected1199])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1-expected1200)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1-expected1200])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2-expected1201)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2-expected1201])
          array([[6]]) != array([9])
          test_input = 'InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3-expected1202)
        • PASSED [ 71%]
      • 2 ms
        failed(InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2-expected1203)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2-expected1203])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1-expected1204)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1-expected1204])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C15H21F3N2O2_C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1--expected1205)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1--expected1205])
          array([[6]]) != array([11])
          test_input = 'InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)-expected1206)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)-expected1206])
          array([[2]]) != array([5])
          test_input = 'InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1-expected1207)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1-expected1207])
          array([[9]]) != array([10])
          test_input = 'InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1'
          expected = array([10.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([10])
          E Full diff:
          E - array([10])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1-expected1208)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1-expected1208])
          array([[8]]) != array([9])
          test_input = 'InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3-expected1209)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C14H15N2O2P/c15-16-14(17)11-19(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11,15H2,(H,16,17)-expected1210)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1-expected1211)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1-expected1211])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)-expected1212)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)-expected1212])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3-expected1213)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3-expected1213])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2-expected1214)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2-expected1214])
          array([[5]]) != array([8])
          test_input = 'InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2-expected1215)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)-expected1217)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)-expected1217])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1-expected1218)
        • PASSED [ 71%]
      • 1 ms
        passed(InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3-expected1219)
        • PASSED [ 71%]
      • 1 ms
        passed(InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3-expected1220)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C19H29N5O2_ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H-expected1221)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H29N5O2.ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H-expected1221])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C19H29N5O2.ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2-expected1222)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2-expected1222])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3-expected1223)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1-expected1224)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1-expected1224])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1-expected1225)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1-expected1225])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)-expected1226)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)-expected1226])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3-expected1227)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3-expected1227])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1-expected1228)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1-expected1228])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)-expected1229)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)-expected1229])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3-expected1230)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2-expected1231)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3-expected1232)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1-expected1233)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1-expected1233])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1-expected1234)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1-expected1235)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C25H34O8_H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0_/s1-expected1236)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1-expected1236])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1-expected1237)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3-expected1238)
        • PASSED [ 71%]
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1-expected1239)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3-expected1240)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3-expected1240])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)-expected1241)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2-expected1242)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1-expected1243)
        • PASSED [ 71%]
      • 0 ms
        passed(InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+-expected1244)
        • PASSED [ 71%]
      • 1 ms
        failed(InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3-expected1245)
        • FAILED [ 71%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3-expected1245])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3-expected1246)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3-expected1247)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3-expected1248)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2-expected1249)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected1250)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3-expected1251)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)-expected1252)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)-expected1253)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)-expected1253])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)-expected1254)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3-expected1255)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3-expected1255])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 2 ms
        failed(InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1256)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1256])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1-expected1257)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1-expected1257])
          array([[9]]) != array([11])
          test_input = 'InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)...)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1'
          expected = array([11.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[9]]) == array([11])
          E Full diff:
          E - array([11])
          E ? ^^
          E + array([[9]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1-expected1258)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1-expected1259)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3-expected1260)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3-expected1261)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2-expected1262)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2-expected1262])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2-expected1263)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2-expected1264)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1-expected1265)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3-expected1266)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2-expected1267)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1-expected1268)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C26H27ClN2O_ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H-expected1269)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H-expected1269])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3-expected1270)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)-expected1271)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14--expected1272)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1273)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1-expected1274)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1-expected1274])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1-expected1275)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C18H17Cl2N3O3_H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2-expected1276)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H17Cl2N3O3.H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2-expected1276])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H17Cl2N3O3.H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3-expected1277)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3-expected1278)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3-expected1279)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3-expected1279])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)-expected1280)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)-expected1280])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2-expected1281)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2-expected1281])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1282)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3-expected1283)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)-expected1284)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1-expected1285)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)-expected1286)
        • PASSED [ 72%]
      • 1 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1-expected1287)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1-expected1288)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C15H24N2O3_ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H-expected1289)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H24N2O3.ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H-expected1289])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C15H24N2O3.ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3-expected1290)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3-expected1291)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3-expected1291])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3-expected1292)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)-expected1293)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3-expected1294)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1-expected1295)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1-expected1295])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)-expected1296)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3-expected1297)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3-expected1298)
        • PASSED [ 72%]
      • 1 ms
        failed(InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)-expected1299)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)-expected1299])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)-expected1300)
        • FAILED [ 72%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)-expected1300])
          array([[2]]) != array([4])
          test_input = 'InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3-expected1301)
        • PASSED [ 72%]
      • 0 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1-expected1302)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1-expected1303)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3-expected1304)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3-expected1304])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3-expected1305)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)-expected1306)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected1307)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3-expected1308)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3-expected1309)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3-expected1310)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3-expected1310])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1-expected1311)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)-expected1312)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)-expected1313)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)-expected1313])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected1314)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected1314])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)-expected1315)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)-expected1315])
          array([[2]]) != array([14])
          test_input = 'InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)'
          expected = array([14.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([14])
          E Full diff:
          E - array([14])
          E ? ^^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)-expected1316)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+-expected1317)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)-expected1318)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)-expected1318])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1-expected1319)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+-expected1320)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected1321)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)-expected1322)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)-expected1322])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1-expected1323)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3-expected1324)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3-expected1325)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)-expected1326)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3-expected1327)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1-expected1328)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)-expected1329)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)-expected1329])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1-expected1330)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3-expected1331)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1-expected1332)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2-expected1333)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2-expected1333])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C29H33FO4_H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1_/s1-expected1334)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1-expected1334])
          array([[4]]) != array([6])
          test_input = 'InChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2-expected1335)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1-expected1336)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1-expected1337)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C14H16N2_ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H-expected1338)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H16N2.ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H-expected1338])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C14H16N2.ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,15H,5-6,8-10H2-expected1339)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)-expected1340)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C25H32ClN5O2_ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H-expected1341)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H-expected1341])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)-expected1342)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)-expected1343)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)-expected1343])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)-expected1344)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)-expected1345)
        • FAILED [ 73%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)-expected1345])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1-expected1346)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1-expected1347)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2-expected1348)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)-expected1349)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3-expected1350)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected1351)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)-expected1352)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3-expected1353)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)-expected1354)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1-expected1355)
        • PASSED [ 73%]
      • 1 ms
        passed(InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8--expected1356)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3-expected1357)
        • PASSED [ 73%]
      • 0 ms
        passed(InChI=1S/C15H24N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12H,2-8,10H2,1H3,(H2,16,17,18,19)-expected1358)
        • PASSED [ 73%]
      • 1 ms
        failed(InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2-expected1359)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2-expected1359])
          array([[0]]) != array([4])
          test_input = 'InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2', expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2-expected1360)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2-expected1361)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)-expected1362)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1-expected1363)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3-expected1364)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+-expected1365)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3-expected1366)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H-expected1367)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H-expected1367])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3-expected1368)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3-expected1369)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1-expected1370)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1-expected1370])
          array([[5]]) != array([7])
          test_input = 'InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        failed(InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3-expected1371)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3-expected1371])
          array([[2]]) != array([5])
          test_input = 'InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)-expected1372)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3-expected1373)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)-expected1374)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1-expected1375)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)-expected1376)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)-expected1376])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3-expected1377)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3-expected1378)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3-expected1379)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3-expected1379])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1-expected1380)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)-expected1381)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)-expected1382)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)-expected1382])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3-expected1383)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1-expected1384)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1-expected1384])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3-expected1385)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1-expected1386)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1-expected1386])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2-expected1387)
        • PASSED [ 74%]
      • 4 ms
        failed(InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2-expected1388)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2-expected1388])
          array([[2]]) != array([7])
          test_input = 'InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)-expected1389)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1-expected1390)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2-expected1391)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3-expected1392)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3-expected1392])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2-expected1393)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+-expected1394)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected1395)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2-expected1396)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)-expected1397)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)-expected1397])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3-expected1398)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)-expected1399)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)-expected1399])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3-expected1400)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3-expected1401)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3-expected1402)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1-expected1403)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected1404)
        • PASSED [ 74%]
      • 1 ms
        failed(InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)-expected1405)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)-expected1405])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 0 ms
        passed(InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2-expected1406)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1-expected1407)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1-expected1408)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2-expected1409)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3-expected1410)
        • PASSED [ 74%]
      • 1 ms
        passed(InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2-expected1411)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3-expected1412)
        • PASSED [ 74%]
      • 2 ms
        failed(InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3-expected1413)
        • FAILED [ 74%]
        • test_featurizers.py:48 (test_num_hacceptor_featurizer[InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3-expected1413])
          array([[7]]) != array([8])
          test_input = 'InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3'
          expected = array([8.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hacceptors"
          ),
          )
          def test_num_hacceptor_featurizer(test_input, expected):
          featurizer = HAcceptorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([8])
          E Full diff:
          E - array([8])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:61: AssertionError
      • 1 ms
        passed(InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1-expected1414)
        • PASSED [ 74%]
      • 0 ms
        passed(InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)-expected1415)
        • PASSED [ 75%]
    • 485 ms
      test_num_hdonor_featurizer
      • 1 ms
        failed(InChI=1S/C16H21NO2_Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;-expected0)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H21NO2.Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;-expected0])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C16H21NO2.Cl/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected1)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected2)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20)-expected3)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1-expected4)
        • PASSED [ 75%]
      • 1 ms
        passed(InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1-expected5)
        • PASSED [ 75%]
      • 1 ms
        passed(InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14-,15-,20-,26+,27-/m0/s1-expected6)
        • PASSED [ 75%]
      • 1 ms
        passed(InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3-expected7)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1-expected8)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)-expected9)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)-expected9])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16ClN5O4/c1-17(26,7-24)16-20-14(21-27-16)13-11-6-22(2)15(25)12-9(18)4-3-5-10(12)23(11)8-19-13/h3-5,8,24,26H,6-7H2,1-2H3-expected10)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1-expected11)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected12)
        • PASSED [ 75%]
      • 2 ms
        failed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)-expected13)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)-expected13])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31...5-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3-expected14)
        • PASSED [ 75%]
      • 1 ms
        passed(InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3-expected15)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected16)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1-expected17)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)-expected18)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)-expected19)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)-expected19])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3-expected20)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1-expected21)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected22)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1-expected23)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3-expected24)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)-expected25)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3-expected26)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3-expected27)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected28)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C23H27N5O7S_H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1_/s1-expected29)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C23H27N5O7S.H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1./s1-expected29])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C23H27N5O7S.H2O/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);1H2/t13-,14-,15+,20-;/m1./s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected30)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1-expected31)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected32)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3-expected33)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3-expected34)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3-expected35)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected36)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected36])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3-expected37)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2-expected38)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)-expected39)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)-expected39])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+-expected40)
        • PASSED [ 75%]
      • 1 ms
        passed(InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1-expected41)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)-expected42)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)-expected42])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C10H10N4S/c11-9(12)14-10-13-8(6-15-10)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3-expected43)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1-expected44)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C16H17ClN2S/c1-18-9-4-10-19-13-5-2-3-6-15(13)20-16-8-7-12(17)11-14(16)19/h2-3,5-8,11,18H,4,9-10H2,1H3-expected45)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1-expected46)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected47)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2-expected48)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1-expected49)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected50)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)-expected51)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)-expected51])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C10H11N5S/c11-7-3-1-2-6(4-7)8-5-16-10(14-8)15-9(12)13/h1-5H,11H2,(H4,12,13,14,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected52)
        • PASSED [ 75%]
      • 3 ms
        failed(InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1-expected53)
        • FAILED [ 75%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-53(36(7)10-2)64(98)71-25-16-15-20-40-55(89)73-41(21-17-24-67)56(90)83-54(37(8)11-3)65(99)80-44(27-38-18-13-12-14-19-38)59(93)77-45(28-39-31-70-33-72-39)60(94)79-47(30-51(87)88)62(96)78-46(29-49(68)84)61(95)74-40/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,98)(H,73,89)(H,74,95)(H,75,92)(H,76,97)(H,77,93)(H,78,96)(H,79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1-expected53])
          array([[18]]) != array([17])
          test_input = 'InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)58(92)75-42(22-23-50(85)86)57(91)82-...79,94)(H,80,99)(H,82,91)(H,83,90)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1'
          expected = array([17.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[18]]) == array([17])
          E Full diff:
          E - array([17])
          E ? ^
          E + array([[18]])
          E ? + ^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C15H15ClN2S/c16-11-6-7-15-13(10-11)18(9-3-8-17)12-4-1-2-5-14(12)19-15/h1-2,4-7,10H,3,8-9,17H2-expected54)
        • PASSED [ 75%]
      • 0 ms
        passed(InChI=1S/C21H26N4O3S/c1-24(2)14-18-8-9-19(28-18)15-29-11-10-22-21-20(25(26)27)17(13-23-21)12-16-6-4-3-5-7-16/h3-9,13,22-23H,10-12,14-15H2,1-2H3-expected55)
        • PASSED [ 75%]
      • 1 ms
        failed(InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)-expected56)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)-expected56])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected57)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C17H17Cl2N_ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0_/s1-expected58)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1-expected58])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1-expected59)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1-expected60)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3-expected61)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected62)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected63)
        • PASSED [ 76%]
      • 2 ms
        failed(InChI=1S/C16H17N5O7S2_Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0_/s1-expected64)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1-expected64])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected65)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected65])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2-expected66)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)-expected67)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)-expected67])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C5H8N4S/c1-3-2-10-5(8-3)9-4(6)7/h2H,1H3,(H4,6,7,8,9)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)-expected68)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15+/m0/s1-expected69)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1-expected70])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected71)
        • PASSED [ 76%]
      • 1 ms
        passed(InChI=1S/C11H17BrN_C7H8O3S/c1-4-13(2,3)9-10-7-5-6-8-11(10)12;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4,9H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1-expected72)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected73)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3-expected74)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)-expected75)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14+/m0/s1-expected76)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected77)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1-expected78)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1-expected78])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected79)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)-expected80)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected81)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3-expected82)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)-expected83)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected84)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected85)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1-expected86])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1-expected87)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3-expected88)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)-expected89)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected90)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)-expected91)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1-expected92)
        • PASSED [ 76%]
      • 1 ms
        passed(InChI=1S/2C7H8N4O2_C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2-expected93)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3-expected94)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C16H19N3O5S_3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1___/s1-expected95)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1-expected95])
          array([[4]]) != array([7])
          test_input = 'InChI=1S/C16H19N3O5S.3H2O/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;;;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);3*1H2/t9-,10-,11+,14-;;;/m1.../s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected96)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1-expected97)
        • PASSED [ 76%]
      • 1 ms
        passed(InChI=1S/C26H32F3N3O2S_C4H6O4/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25;5-3(6)1-2-4(7)8/h1-2,5-8,19,25H,3-4,9-18H2;1-2H2,(H,5,6)(H,7,8)-expected98)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)-expected99)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)-expected100)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1-expected101)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1-expected102)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3-expected103)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)-expected104)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)-expected104])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1-expected105)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)-expected106)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)-expected106])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1-expected107)
        • PASSED [ 76%]
      • 1 ms
        failed(InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)-expected108)
        • FAILED [ 76%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)-expected108])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2-expected109)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/CH3O5P_3Na/c2-1(3)7(4,5)6;;;/h(H,2,3)(H2,4,5,6);;;/q;3*+1/p-3-expected110)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)-expected111)
        • PASSED [ 76%]
      • 1 ms
        passed(InChI=1S/C21H22N2O5S_Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1_/s1-expected112)
        • PASSED [ 76%]
      • 0 ms
        passed(InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)-expected113)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1-expected114)
        • PASSED [ 77%]
      • 2 ms
        passed(InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)-expected115)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected116)
        • PASSED [ 77%]
      • 1 ms
        failed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0_/s1-expected117)
        • FAILED [ 77%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0./s1-expected117])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13-;/t7-,8-,15-,21-,22-;/m0./s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected118)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9?,10-,11+,14-/m1/s1-expected119)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1-expected120)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)-expected121)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C14H14N8O4S3_Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-1/t9-,12-;/m1_/s1-expected122)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1-expected123)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)-expected124)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1-expected125)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3-expected126)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected127)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3-expected128)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2-expected129)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C8H12N2_H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)-expected130)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)-expected131)
        • PASSED [ 77%]
      • 1 ms
        failed(InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)-expected132)
        • FAILED [ 77%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)-expected132])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1-expected133)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2-expected134)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)-expected135)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1-expected136)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1-expected137)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-1/t11-,12+,14-/m1/s1-expected138)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)-expected139)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)-expected140)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)-expected141)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3/b20-13-/t7-,8-,15-,21-,22-/m0/s1-expected142)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)-expected143)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3-expected144)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)-expected145)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H-expected146)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1-expected147)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected148)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+-expected149)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)-expected150)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C23H27ClN2O2/c24-19-7-8-23-22(16-19)21(20-5-2-1-4-18(20)17-28-23)6-3-9-25-10-12-26(13-11-25)14-15-27/h1-2,4-8,16,27H,3,9-15,17H2/b21-6--expected151)
        • PASSED [ 77%]
      • 1 ms
        failed(InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)-expected152)
        • FAILED [ 77%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)-expected152])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2-expected153)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1-expected154)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)-expected155)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3-expected156)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2-expected157)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3-expected158)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3-expected159)
        • PASSED [ 77%]
      • 1 ms
        passed(InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1-expected160)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1-expected161)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2-expected162)
        • PASSED [ 77%]
      • 1 ms
        failed(InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)-expected163)
        • FAILED [ 77%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)-expected163])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)-expected164)
        • FAILED [ 77%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)-expected164])
          array([[5]]) != array([3])
          test_input = 'InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2-expected165)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?-expected166)
        • PASSED [ 77%]
      • 1 ms
        failed(InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)-expected167)
        • FAILED [ 77%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)-expected167])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)', expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H-expected168)
        • PASSED [ 77%]
      • 0 ms
        passed(InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2-expected169)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1-expected170)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,22-23H,9H2-expected171)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3-expected172)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+-expected173)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1-expected174)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1-expected175)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)-expected176)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3-expected177)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3-expected178)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3-expected179)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3-expected180)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C4H4N2O/c7-4-1-2-5-6-3-4/h1-3H,(H,5,7)-expected181)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2-expected182)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1-expected183)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1-expected184)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)-expected185)
        • PASSED [ 78%]
      • 1 ms
        failed(InChI=1S/C22H24ClN3OS2_ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H-expected186)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H24ClN3OS2.ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H-expected186])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C22H24ClN3OS2.ClH/c23-16-6-7-20-18(14-16)26(17-4-1-2-5-19(17)29-20)11-3-10-25-12-8-22(9-13-25)24-21(27)15-28-22;/h1-2,4-7,14H,3,8-13,15H2,(H,24,27);1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2-expected187)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)-expected188)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected189)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C7H16N2O2_ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H-expected190)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1-expected191)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1-expected192)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2-expected193)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1-expected194)
        • PASSED [ 78%]
      • 1 ms
        failed(InChI=1S/C22H24N2O8_H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0_/s1-expected195)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0./s1-expected195])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25-27,31-32H,23H2,1-3H3;1H2/b21-13-;/t7-,10+,14+,15-,17-,22-;/m0./s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C18H27NO2_Cl/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;-expected196)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H27NO2.Cl/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;-expected196])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C18H27NO2.Cl/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2-expected197)
        • PASSED [ 78%]
      • 1 ms
        failed(InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1-expected198)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19-9-11-20(35)12-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1-expected198])
          array([[8]]) != array([7])
          test_input = 'InChI=1S/C28H38N6O6/c1-16(2)24(25(30)37)34-28(40)22(14-18-7-5-4-6-8-18)33-23(36)15-31-26(38)17(3)32-27(39)21(29)13-19...-10-19/h4-12,16-17,21-22,24,35H,13-15,29H2,1-3H3,(H2,30,37)(H,31,38)(H,32,39)(H,33,36)(H,34,40)/t17-,21+,22+,24+/m1/s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[8]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[8]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1-expected199)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1-expected200)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1-expected201)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1-expected202)
        • PASSED [ 78%]
      • 1 ms
        failed(InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)-expected203)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)-expected203])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3-expected204)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3-expected205)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1-expected206)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1-expected207)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3-expected208)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected209)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+-expected210)
        • PASSED [ 78%]
      • 1 ms
        failed(InChI=1S/C9H11N_ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0_/s1-expected211)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0./s1-expected211])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2-expected212)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3-expected213)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected214)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)-expected215)
        • PASSED [ 78%]
      • 1 ms
        failed(InChI=1S/C23H29ClFN3O4_H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2-expected216)
        • FAILED [ 78%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2-expected216])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1-expected217)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C22H26NO3_BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1-expected218)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1-expected219)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)-expected220)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1-expected221)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3-expected222)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1-expected223)
        • PASSED [ 78%]
      • 1 ms
        passed(InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected224)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)-expected225)
        • PASSED [ 78%]
      • 0 ms
        passed(InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)-expected226)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)-expected227)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)-expected227])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C19H28NO3_BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1-expected228)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2-expected229)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3-expected230)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3-expected231)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2-expected232)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3-expected233)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3-expected234)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)-expected235)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)-expected235])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)-expected236)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)-expected237)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9--expected238)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3-expected239)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1-expected240)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C23H16O11/c24-11(9-31-12-4-5-16-13(6-12)14(25)7-19(33-16)22(27)28)10-32-17-2-1-3-18-21(17)15(26)8-20(34-18)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)-expected241)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)-expected242)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)-expected243)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)-expected243])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C20H30NO3_BrH/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H/q+1;/p-1-expected244)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+-expected245)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+-expected245])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)-expected246)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)-expected246])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3-expected247)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)-expected248)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)-expected249)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected250)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)-expected251)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)-expected252)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected253)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected254)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1-expected255)
        • PASSED [ 79%]
      • 1 ms
        passed(InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3-expected256)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)-expected257)
        • PASSED [ 79%]
      • 1 ms
        passed(InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1-expected258)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2-expected259)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)-expected260)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)-expected261)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1-expected262)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)-expected263)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3-expected264)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1-expected265)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1-expected266)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)-expected267)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)-expected267])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1-expected268)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2-expected269)
        • PASSED [ 79%]
      • 1 ms
        passed(InChI=1S/C22H21ClN2O8/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30/h4-5,10,14-15,17,26-28,32-33H,1,24H2,2-3H3/b21-13--expected270)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)-expected271)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)-expected272)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)-expected273)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)-expected274)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1-expected275)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3-expected276)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3-expected277)
        • PASSED [ 79%]
      • 1 ms
        passed(InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1-expected278)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1-expected279)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1-expected279])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected280)
        • PASSED [ 79%]
      • 0 ms
        passed(InChI=1S/C23H30NO3_BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1-expected281)
        • PASSED [ 79%]
      • 1 ms
        failed(InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)-expected282)
        • FAILED [ 79%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)-expected282])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H13N2O2_BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1-expected283)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)-expected284)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)-expected284])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20+/m0/s1-expected285)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)-expected286)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C21H26NO3_BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1-expected287)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3-expected288)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2-expected289)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1-expected290)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1-expected291)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1-expected292)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1-expected292])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)-expected293)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1-expected294)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C21H25N5O2_3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H-expected295])
          array([[2]]) != array([5])
          test_input = 'InChI=1S/C21H25N5O2.3ClH/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18;;;/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27);3*1H'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3-expected296)
        • PASSED [ 80%]
      • 1 ms
        passed(InChI=1S/C21H27N5O2S/c1-14-4-5-15(11-24-14)10-16-12-25-20(26-19(16)27)23-8-9-29-13-17-6-7-18(28-17)21(2,3)22/h4-7,11-12H,8-10,13,22H2,1-3H3,(H2,23,25,26,27)-expected297)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3-expected298)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3-expected299)
        • PASSED [ 80%]
      • 1 ms
        passed(InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1-expected300)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1-expected301)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1-expected301])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31...-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2-expected302)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C11H9I3N2O4_Na/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;/h1-2H3,(H,15,17)(H,16,18)(H,19,20);/q;+1/p-1-expected303)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3-expected304)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1-expected305)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1-expected306)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1-expected306])
          array([[14]]) != array([12])
          test_input = 'InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-.../h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1'
          expected = array([12.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[14]]) == array([12])
          E Full diff:
          E - array([12])
          E ? ^
          E + array([[14]])
          E ? + ^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)-expected307)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C11H13N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6,14H,12H2,1-2H3-expected308)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1-expected309)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected310)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1-expected311)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3-expected312)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2-expected313)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1-expected314)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2-expected315)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3-expected316)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1-expected317)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)-expected318)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3-expected319)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)-expected320)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C10H11ClF3N3/c11-9-7(10(12,13)14)1-2-8(16-9)17-5-3-15-4-6-17/h1-2,15H,3-6H2-expected321)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+-expected322)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)-expected323)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25--expected324)
        • PASSED [ 80%]
      • 1 ms
        passed(InChI=1S/C15H16N2O6S2_2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-2/t7-,8-,9+,12-;;/m1__/s1-expected325)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1-expected326)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1-expected327)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1-expected327])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)-expected328)
        • PASSED [ 80%]
      • 1 ms
        passed(InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5-,9-7-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1-expected329)
        • PASSED [ 80%]
      • 2 ms
        failed(InChI=1S/C20H23N7O7_Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0_/s1-expected330)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1-expected330])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C22H24N2O9_2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1__/s1-expected331)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1-expected331])
          array([[7]]) != array([9])
          test_input = 'InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3;2*1H2/b20-11-;;/t12-,13-,14+,17+,21-,22+;;/m1../s1'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3-expected332)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1-expected333)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)-expected334)
        • PASSED [ 80%]
      • 1 ms
        failed(InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)-expected335)
        • FAILED [ 80%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)-expected335])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3-expected336)
        • PASSED [ 80%]
      • 1 ms
        passed(InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H-expected337)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3-expected338)
        • PASSED [ 80%]
      • 0 ms
        passed(InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3-expected339)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3-expected340)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3-expected341)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1-expected342)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)-expected343)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1-expected344)
        • PASSED [ 81%]
      • 1 ms
        failed(InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345)
        • FAILED [ 81%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1-expected345])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)-expected346)
        • FAILED [ 81%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)-expected346])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)-expected347)
        • FAILED [ 81%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)-expected347])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)-expected348)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C2H6O3S2_Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);/q;+1/p-1-expected349)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1-expected350)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21?,23+,24-,26?,27?,28+,29?,31?,32?/m0/s1-expected351)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2-expected352)
        • PASSED [ 81%]
      • 2 ms
        failed(InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1-expected353)
        • FAILED [ 81%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1-expected353])
          array([[20]]) != array([19])
          test_input = 'InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56...91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48+,49?,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1'
          expected = array([19.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[20]]) == array([19])
          E Full diff:
          E - array([19])
          E ? ^^
          E + array([[20]])
          E ? ^^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)-expected354)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1-expected355)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1-expected356)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)-expected357)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1-expected358)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3-expected359)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1-expected360)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16?,18+,22+/m0/s1-expected361)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1-expected362)
        • PASSED [ 81%]
      • 1 ms
        failed(InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)-expected363)
        • FAILED [ 81%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)-expected363])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C22H27N3OS_2C4H4O4/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22;2*5-3(6)1-2-4(7)8/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1--expected364)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O/c19-11-5-6-16-14(7-11)18(13-3-1-2-4-15(13)20)22-9-12-8-21-17(10-24)23(12)16/h1-8,24H,9-10H2-expected365)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3-expected366)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2-expected367)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3-expected368)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3-expected369)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)-expected370)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C17H16ClN5O3/c1-17(2,25)16-20-14(21-26-16)13-11-7-22(3)15(24)12-9(18)5-4-6-10(12)23(11)8-19-13/h4-6,8,25H,7H2,1-3H3-expected371)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected372)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)-expected373)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)-expected374)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1-expected375)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1-expected376)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1-expected377)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13--expected378)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23-,26-/m0/s1-expected379)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1-expected380)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1-expected381)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,30-32H,7,23H2,1-3H3/b20-14-/t9-,10-,15-,21+,22-/m0/s1-expected382)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3-expected383)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3-expected384)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3-expected385)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3-expected386)
        • PASSED [ 81%]
      • 2 ms
        failed(InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)-expected387)
        • FAILED [ 81%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)-expected387])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H-expected388)
        • PASSED [ 81%]
      • 1 ms
        passed(InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1-expected389)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected390)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2-expected391)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)-expected392)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)-expected393)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1-expected394)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1-expected395)
        • PASSED [ 81%]
      • 0 ms
        passed(InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2/t21-/m1/s1-expected396)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1-expected397)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected398)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected399)
        • PASSED [ 82%]
      • 1 ms
        failed(InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)-expected400)
        • FAILED [ 82%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)-expected400])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)-expected401)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)-expected402)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1-expected403)
        • PASSED [ 82%]
      • 1 ms
        failed(InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)-expected404)
        • FAILED [ 82%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)-expected404])
          array([[5]]) != array([3])
          test_input = 'InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)-expected405)
        • PASSED [ 82%]
      • 3 ms
        passed(InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1-expected406)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3-expected407)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,22H,11H2,1H3-expected408)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3-expected409)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C3H6/c1-2-3-1/h1-3H2-expected410)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2-expected411)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/CH2Cl2/c2-1-3/h1H2-expected412)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3-expected413)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2-expected414)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H-expected415)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-14-4-3-13(9-15(14)21)10-18(26)25-8-5-16-19(23-12-22-16)17(25)11-24-6-1-2-7-24/h3-4,9,12,17H,1-2,5-8,10-11H2,(H,22,23)/t17-/m1/s1-expected416)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m1/s1-expected417)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)-expected418)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)-expected419)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)-expected420)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-2-7-9(13)8(12)3-4-10(7)5-6-11/h3-4,11,13H,2,5-6H2,1H3-expected421)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-2-9-11(15)10(14)5-7-12(9)6-3-4-8-13/h5,7,13,15H,2-4,6,8H2,1H3-expected422)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1-expected423)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1-expected424)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3-expected425)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3-expected426)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected427)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)-expected428)
        • PASSED [ 82%]
      • 1 ms
        failed(InChI=1S/C10H17N_ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H-expected429)
        • FAILED [ 82%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H-expected429])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected430)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected431)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3-expected432)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3-expected433)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3-expected434)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3-expected435)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3-expected436)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C4H5F3O/c1-2-8-3-4(5,6)7/h2H,1,3H2-expected437)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H-expected438)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3-expected439)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3-expected440)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3-expected441)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3-expected442)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-3-4-6-11-7-5-9(12)10(13)8(11)2/h5,7,13H,3-4,6H2,1-2H3-expected443)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected444)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3-expected445)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-7-9(13)8(12)3-5-10(7)4-2-6-11/h3,5,11,13H,2,4,6H2,1H3-expected446)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3-expected447)
        • PASSED [ 82%]
      • 1 ms
        passed(InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)-expected448)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3-expected449)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1-expected450)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3-expected451)
        • PASSED [ 82%]
      • 0 ms
        passed(InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2-expected452)
        • PASSED [ 82%]
      • 1 ms
        failed(InChI=1S/C20H25NO3_ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453)
        • FAILED [ 83%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H-expected453])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C20H25NO3.ClH/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18;/h5-14,23H,3-4,15-16H2,1-2H3;1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)-expected454)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3-expected455)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3-expected456)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C21H25NO_H2O4S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;(H2,1,2,3,4)-expected457)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2-expected458)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)-expected459)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1-expected460)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H-expected461)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)-expected462)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3-expected463)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3-expected464)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3-expected465)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)-expected466)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)-expected467)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C19H25Cl2N3O2/c1-14(25)23-8-9-24(16(13-23)12-22-6-2-3-7-22)19(26)11-15-4-5-17(20)18(21)10-15/h4-5,10,16H,2-3,6-9,11-13H2,1H3/t16-/m0/s1-expected468)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C20H22Cl2N2O2/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1-expected469)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1-expected470)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)-expected471)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3-expected472)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3-expected473)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3-expected474)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C10H13NO3/c12-6-7-14-10(13)11-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)-expected475)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)-expected476)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3-expected477)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1-expected478)
        • PASSED [ 83%]
      • 1 ms
        failed(InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)-expected479)
        • FAILED [ 83%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)-expected479])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H18N2O2/c1-4-6(3)7(5-2)8(12)11-9(10)13/h6-7H,4-5H2,1-3H3,(H3,10,11,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)-expected480)
        • FAILED [ 83%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)-expected480])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H24N2S2/c1-23-16-8-9-20-18(13-16)22(12-10-15-5-4-11-21-14-15)17-6-2-3-7-19(17)24-20/h2-3,6-9,13,15,21H,4-5,10-12,14H2,1H3-expected481)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)-expected482)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3-expected483)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3-expected484)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C3H6O/c1-3(2)4/h1-2H3-expected485)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C20H27Cl2N3O3/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,2-4,7-10,12-14H2,1H3/t16-/m0/s1-expected486)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C21H29Cl2N3O3/c1-2-11-29-21(28)25-9-10-26(17(15-25)14-24-7-3-4-8-24)20(27)13-16-5-6-18(22)19(23)12-16/h5-6,12,17H,2-4,7-11,13-15H2,1H3/t17-/m0/s1-expected487)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C20H22Cl2N2O3/c21-16-2-1-13(9-17(16)22)10-20(26)24-7-4-19-15(5-8-27-19)18(24)12-23-6-3-14(25)11-23/h1-2,5,8-9,14,18,25H,3-4,6-7,10-12H2/t14-,18-/m1/s1-expected488)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15-,16+/m0/s1-expected489)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17-,18+/m0/s1-expected490)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected491)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17-,18+/m0/s1-expected492)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17-,18+/m0/s1-expected493)
        • PASSED [ 83%]
      • 1 ms
        passed(InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17-,18-/m0/s1-expected494)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18+/m0/s1-expected495)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected496)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)-expected497)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C12H9N3O/c13-15-7-14-11-6-9-4-2-1-3-8(9)5-10(11)12(15)16/h1-7H,13H2-expected498)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H-expected499)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3-expected500)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3-expected501)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7--expected502)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)-expected503)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1-expected504)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3-expected505)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)-expected506)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected507)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C2HBrF4/c3-1(4)2(5,6)7/h1H-expected508)
        • PASSED [ 83%]
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)-expected509)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)-expected510)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3-expected511)
        • PASSED [ 84%]
      • 4 ms
        passed(InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3-expected512)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17-,18-/m0/s1-expected513)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17-,18+/m0/s1-expected514)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17-,18-/m0/s1-expected515)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C18H26Cl2N2O/c1-13(2)17(12-22-8-4-5-9-22)21(3)18(23)11-14-6-7-15(19)16(20)10-14/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3/t17-/m1/s1-expected516)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m0/s1-expected517)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,19H,1-2H3,(H,15,16)/b14-12--expected518)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1-expected519)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)-expected520)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3-expected521)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3-expected522)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)-expected523)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected524)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)-expected525)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12?,13?,14-,15+/m0/s1-expected526)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected527)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3-expected528)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C23H26F3N3S/c24-23(25,26)17-6-9-22-20(16-17)29(19-4-1-2-5-21(19)30-22)11-3-10-27-12-14-28(15-13-27)18-7-8-18/h1-2,4-6,9,16,18H,3,7-8,10-15H2-expected529)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3-expected530)
        • PASSED [ 84%]
      • 1 ms
        failed(InChI=1S/C15H21NO2_ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531)
        • FAILED [ 84%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H-expected531])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C2HCl3/c3-1-2(4)5/h1H-expected532)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected533)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected534)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected535)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected536)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2-expected537)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2-expected538)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3-expected539)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3-expected540)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,19H,1-2H3,(H,15,16)/b13-11+-expected541)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1-expected542)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1-expected543)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)-expected544)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)-expected545)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,20H,1H3,(H,16,17)/b15-13+-expected546)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C23H26N2O_CH4O3S/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18;1-5(2,3)4/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2;1H3,(H,2,3,4)-expected547)
        • PASSED [ 84%]
      • 1 ms
        passed(InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1-expected548)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3-expected549)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected550)
        • PASSED [ 84%]
      • 1 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1-expected551)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3-expected552)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3-expected553)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected554)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3-expected555)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3-expected556)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3-expected557)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3-expected558)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3-expected559)
        • PASSED [ 84%]
      • 1 ms
        failed(InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected560)
        • FAILED [ 84%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)-expected560])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H27Cl2NO2/c1-18(2,3)23-17(22)6-4-5-15-7-9-16(10-8-15)21(13-11-19)14-12-20/h7-10H,4-6,11-14H2,1-3H3-expected561)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3-expected562)
        • PASSED [ 84%]
      • 1 ms
        passed(InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3-expected563)
        • PASSED [ 84%]
      • 1 ms
        passed(InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)-expected564)
        • PASSED [ 84%]
      • 1 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m0/s1-expected565)
        • PASSED [ 84%]
      • 0 ms
        passed(InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)-expected566)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3-expected567)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1-expected568)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C19H22Cl2N4O/c20-15-4-3-14(11-16(15)21)12-18(26)25-10-9-24-8-5-22-19(24)17(25)13-23-6-1-2-7-23/h3-5,8,11,17H,1-2,6-7,9-10,12-13H2/t17-/m1/s1-expected569)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1-expected570)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1-expected571)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16-/m1/s1-expected572)
        • PASSED [ 85%]
      • 2 ms
        failed(InChI=1S/C19H21NO_ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;-expected573)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;-expected573])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H22N2O_C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)-expected574)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)-expected575)
        • PASSED [ 85%]
      • 1 ms
        failed(InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+-expected576)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+-expected576])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3+'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)-expected577)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)-expected577])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C7H15NO2/c1-4-7(3,5-2)10-6(8)9/h4-5H2,1-3H3,(H2,8,9)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2-expected578)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3-expected579)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)-expected580)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+-expected581)
        • PASSED [ 85%]
      • 1 ms
        failed(InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)-expected582)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)-expected582])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3-expected583)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C9H14N2/c1-11(2)8-6-9-5-3-4-7-10-9/h3-5,7H,6,8H2,1-2H3-expected584)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2-expected585)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)-expected586)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1-expected587)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C30H33N3O2/c1-4-25(22-14-7-5-8-15-22)32-30(34)27-24-18-11-12-19-26(24)31-28(23-16-9-6-10-17-23)29(27)35-21-13-20-33(2)3/h5-12,14-19,25H,4,13,20-21H2,1-3H3,(H,32,34)/t25-/m0/s1-expected588)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C27H24N2O4/c1-2-21(18-11-5-3-6-12-18)29-27(32)24-20-15-9-10-16-22(20)28-25(19-13-7-4-8-14-19)26(24)33-17-23(30)31/h3-16,21H,2,17H2,1H3,(H,29,32)(H,30,31)/t21-/m0/s1-expected589)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C29H28N2O4/c1-2-23(20-12-5-3-6-13-20)31-29(34)26-22-16-9-10-17-24(22)30-27(21-14-7-4-8-15-21)28(26)35-19-11-18-25(32)33/h3-10,12-17,23H,2,11,18-19H2,1H3,(H,31,34)(H,32,33)/t23-/m0/s1-expected590)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C36H33N3O5/c1-2-29(24-13-5-3-6-14-24)39-35(41)32-28-19-11-12-20-30(28)38-33(25-15-7-4-8-16-25)34(32)44-22-21-37-31(40)23-26-17-9-10-18-27(26)36(42)43/h3-20,29H,2,21-23H2,1H3,(H,37,40)(H,39,41)(H,42,43)/t29-/m0/s1-expected591)
        • PASSED [ 85%]
      • 2 ms
        passed(InChI=1S/C34H32N4O3/c1-2-28(24-13-5-3-6-14-24)38-34(40)31-27-18-9-10-19-29(27)37-32(25-15-7-4-8-16-25)33(31)41-22-21-36-30(39)23-26-17-11-12-20-35-26/h3-20,28H,2,21-23H2,1H3,(H,36,39)(H,38,40)/t28-/m0/s1-expected592)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+-expected593)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)-expected594)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3-expected595)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5--expected596)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2-expected597)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3-expected598)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3-expected599)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)-expected600)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2-expected601)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3-expected602)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3-expected603)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C12H14N4O2S/c17-16(18)11-4-6-14-12(11)15-7-8-19-9-10-3-1-2-5-13-10/h1-6,14-15H,7-9H2-expected604)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3-expected605)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10--expected606)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3-expected607)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m1/s1-expected608)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1-expected609)
        • PASSED [ 85%]
      • 1 ms
        failed(InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)-expected610)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)-expected610])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C23H28F3N3OS_2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H-expected611)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C23H28F3N3OS.2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H-expected611])
          array([[1]]) != array([3])
          test_input = 'InChI=1S/C23H28F3N3OS.2ClH/c24-23(25,26)18-7-8-20-22(17-18)31-21-6-2-1-5-19(21)29(20)12-4-11-27-9-3-10-28(14-13-27)15-16-30;;/h1-2,5-8,17,30H,3-4,9-16H2;2*1H'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected612)
        • PASSED [ 85%]
      • 1 ms
        failed(InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)-expected613)
        • FAILED [ 85%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)-expected613])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2-expected614)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3-expected615)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3-expected616)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)-expected617)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c25-22(20-10-3-1-4-11-20)23-13-8-16-26-21-12-7-9-19(17-21)18-24-14-5-2-6-15-24/h1,3-4,7,9-12,17H,2,5-6,8,13-16,18H2,(H,23,25)-expected618)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C15H23NO2/c17-10-5-11-18-15-7-4-6-14(12-15)13-16-8-2-1-3-9-16/h4,6-7,12,17H,1-3,5,8-11,13H2-expected619)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C20H27N3O/c1-4-13-23(14-5-1)17-18-8-6-9-19(16-18)24-15-7-12-22-20-10-2-3-11-21-20/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,21,22)-expected620)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C18H25N3OS/c1-2-10-21(11-3-1)15-16-6-4-7-17(14-16)22-12-5-8-19-18-20-9-13-23-18/h4,6-7,9,13-14H,1-3,5,8,10-12,15H2,(H,19,20)-expected621)
        • PASSED [ 85%]
      • 0 ms
        passed(InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)-expected622)
        • PASSED [ 85%]
      • 1 ms
        passed(InChI=1S/C25H28N4O2S/c1-29(2)16-22-9-10-23(31-22)17-32-12-11-26-25-27-15-21(24(30)28-25)14-18-7-8-19-5-3-4-6-20(19)13-18/h3-10,13,15H,11-12,14,16-17H2,1-2H3,(H2,26,27,28,30)-expected623)
        • PASSED [ 86%]
      • 1 ms
        failed(InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected624)
        • FAILED [ 86%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)-expected624])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H12N6/c1-15(2)7-5-6(3-4-11-7)8-12-9(10)14-13-8/h3-5H,1-2H3,(H3,10,12,13,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)-expected625)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2-expected626)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1-expected627)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)-expected628)
        • PASSED [ 86%]
      • 1 ms
        passed(InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)-expected629)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3-expected630)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3-expected631)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3-expected632)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3-expected633)
        • PASSED [ 86%]
      • 1 ms
        failed(InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)-expected634)
        • FAILED [ 86%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)-expected634])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2-expected635)
        • PASSED [ 86%]
      • 1 ms
        failed(InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1-expected636)
        • FAILED [ 86%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1-expected636])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)-expected637)
        • PASSED [ 86%]
      • 1 ms
        failed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected638)
        • FAILED [ 86%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected638])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)-expected639)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)-expected640)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3-expected641)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3-expected642)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1-expected643)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3-expected644)
        • PASSED [ 86%]
      • 1 ms
        failed(InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)-expected645)
        • FAILED [ 86%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)-expected645])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3-expected646)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1-expected647)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3-expected648)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3-expected649)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)-expected650)
        • PASSED [ 86%]
      • 1 ms
        passed(InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1-expected651)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)-expected652)
        • PASSED [ 86%]
      • 1 ms
        failed(InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1-expected653)
        • FAILED [ 86%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1-expected653])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+-expected654)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1-expected655)
        • PASSED [ 86%]
      • 1 ms
        passed(InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,31-32H,5,23H2,1-2H3/b20-13-/t6-,7-,14-,15-,21-/m0/s1-expected656)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)-expected657)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C16H18N2S/c1-17-11-6-12-18-13-7-2-4-9-15(13)19-16-10-5-3-8-14(16)18/h2-5,7-10,17H,6,11-12H2,1H3-expected658)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1-expected659)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3_C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1--expected660)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3-expected661)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13?,16-,17-/m0/s1-expected662)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3-expected663)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1-expected664)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1-expected665)
        • PASSED [ 86%]
      • 1 ms
        passed(InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)-expected666)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)-expected667)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3-expected668)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3-expected669)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1-expected670)
        • PASSED [ 86%]
      • 1 ms
        passed(InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1-expected671)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3-expected672)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1-expected673)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1-expected674)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1-expected675)
        • PASSED [ 86%]
      • 1 ms
        passed(InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18?,19?,20?,24?,27?,28-,29?,30?,31?,35-,39?,40?,42+/m0/s1-expected676)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1-expected677)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3-expected678)
        • PASSED [ 86%]
      • 0 ms
        passed(InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3-expected679)
        • PASSED [ 87%]
      • 7 ms
        passed(InChI=1S/C13H18N2O4S2_Na/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15;/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19);/q;+1/p-1-expected680)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9-,10+,11-,12+,14-,18?,19?/m1/s1-expected681)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15?,17-/m1/s1-expected682)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,30-31H,5-6,22-23H2,1-2H3/b20-13-/t8-,9-,14-,21-/m0/s1-expected683)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C25H23N5O6S/c1-25(2)19(24(35)36)30-22(34)17(23(30)37-25)29-21(33)15(12-7-4-3-5-8-12)28-20(32)13-11-27-14-9-6-10-26-16(14)18(13)31/h3-11,15,17,19,23H,1-2H3,(H,27,31)(H,28,32)(H,29,33)(H,35,36)/t15-,17?,19+,23-/m1/s1-expected684)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,31,35-37,41,44-45H,7-13H2,1-3H3,(H,42,43)/b27-20-/t15-,16-,21-,26?,29+,30-/m0/s1-expected685)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1-expected686)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1-expected687)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1-expected688)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7?,8-,9+,11+,12+,13+,14-,15-,16-,17-/m1/s1-expected689)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1-expected690])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H31N3O6S/c1-5-27-19(26)29-13(2)28-18(25)15-20(3,4)30-17-14(16(24)23(15)17)21-12-22-10-8-6-7-9-11-22/h12-15,17H,5-11H2,1-4H3/t13?,14-,15+,17-/m1/s1-expected691)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2-expected692)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)-expected693)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3-expected694)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19?,20+,21+,22?,23-,24?,25?,26-,27?,29+,30?,31+,32?,33-,35?,36-,37?/m1/s1-expected695)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C22H45N5O12/c23-2-1-7(29)5-27-9-3-8(25)19(38-22-17(34)16(33)14(31)10(4-24)36-22)18(35)20(9)39-21-15(32)12(26)13(30)11(6-28)37-21/h7-22,27-35H,1-6,23-26H2-expected696)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)-expected697)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)-expected697])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1-expected698)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C26H26N2O6S/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32)/t18?,19-,20+,23-/m1/s1-expected699)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9?,13?,15?,16?,21?,26-/m0/s1-expected700)
        • PASSED [ 87%]
      • 2 ms
        failed(InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1-expected701])
          array([[7]]) != array([5])
          test_input = 'InChI=1S/C12H14N6O10S2/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26)/b17-7-/t5?,8-/m0/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1-expected702)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1-expected703)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1-expected704)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1-expected705)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12?,13-,17-/m1/s1-expected706)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12?,13-,17-/m1/s1-expected707)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C13H13F3N6O4S3_Na/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16;/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26);/q;+1/p-1/t7-,10-;/m1_/s1-expected708)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1-expected709)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1-expected710)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)-expected711)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1-expected712])
          array([[6]]) != array([4])
          test_input = 'InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected713)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected713])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected714)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected714])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1-expected715)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1-expected715])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13?,17-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1-expected716)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected717)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1-expected717])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C14H15N5O5S2/c1-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24-2)6-4-26-14(15)16-6/h4,8,12H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)/t11-,14-/m1/s1-expected718)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C15H15N7O4S3/c1-21-15(18-19-20-21)29-6-8-5-28-13-10(12(24)22(13)11(8)14(25)26)17-9(23)7-27-4-2-3-16/h2,4,10,13H,5-7H2,1H3,(H,17,23)(H,25,26)/b4-2-/t10-,13-/m1/s1-expected719)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1-expected720)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1-expected720])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1-expected721)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1-expected721])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1-expected722)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1-expected723)
        • PASSED [ 87%]
      • 2 ms
        failed(InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1-expected724)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1-expected724])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1-expected725)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1-expected726)
        • PASSED [ 87%]
      • 1 ms
        passed(InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1-expected727)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1-expected728)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1-expected728])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1-expected729)
        • PASSED [ 87%]
      • 2 ms
        passed(InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18?,23-/m1/s1-expected730)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C15H17N5O6S2_Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1_/s1-expected731)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H17N5O6S2.Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1./s1-expected731])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C15H17N5O6S2.Na/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7;/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24);/q;+1/p-1/b19-8-;/t9-,13-;/m1./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 2 ms
        failed(InChI=1S/C18H19N3O5S_H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1_/s1-expected732)
        • FAILED [ 87%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1-expected732])
          array([[4]]) != array([5])
          test_input = 'InChI=1S/C18H19N3O5S.H2O/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9;/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26);1H2/b3-2+;/t12-,13-,17-;/m1./s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1-expected733)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h3-6,8,10-11,15H,2,7,17H2,1H3,(H,18,20)(H,22,23)-expected734)
        • PASSED [ 87%]
      • 0 ms
        passed(InChI=1S/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1-expected735)
        • PASSED [ 87%]
      • 1 ms
        failed(InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1-expected736)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1-expected736])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1-expected737)
        • PASSED [ 88%]
      • 1 ms
        failed(InChI=1S/C15H14N4O6S2_2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1__/s1-expected738)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1-expected738])
          array([[5]]) != array([6])
          test_input = 'InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1-expected739])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/b23-11-/t12-,16-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1-expected740)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1-expected740])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1-expected741])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H17N5O8S2/c1-6(22)29-3-7-5-31(27)14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-28-2)8-4-30-16(17)18-8/h4,10,14H,3,5H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-,31?/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1-expected742)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1-expected742])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1-expected743)
        • PASSED [ 88%]
      • 1 ms
        failed(InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1-expected744)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1-expected744])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13-/t10?,14-,18-/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1-expected745)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1-expected745])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C23H28N4O11S/c1-12(37-15(28)7-5-8-33-2)38-22(31)18-13(10-36-23(24)32)11-39-21-17(20(30)27(18)21)25-19(29)16(26-34-3)14-6-4-9-35-14/h4,6,9,12,17,21H,5,7-8,10-11H2,1-3H3,(H2,24,32)(H,25,29)/b26-16-/t12?,17-,21-/m1/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1-expected746)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1-expected746])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C13H13N3O6S_Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-1/t9-,12-;/m0_/s1-expected747)
        • PASSED [ 88%]
      • 1 ms
        failed(InChI=1S/C18H19N3O6S_2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1__/s1-expected748)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1-expected748])
          array([[3]]) != array([5])
          test_input = 'InChI=1S/C18H19N3O6S.2H2O/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10;;/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26);2*1H2/t12-,13-,17-;;/m1../s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1-expected749)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1-expected750)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C22H21NO7/c1-7-4-5-10-8(2)11-6-12-16(23)19(27)13(9(3)24)20(28)22(12,30)21(29)15(11)18(26)14(10)17(7)25/h4-5,12,16,25-26,28,30H,6,23H2,1-3H3/t12-,16+,22+/m0/s1-expected751)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1-expected752)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1-expected753)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9?,10-,11+,12?,13-,14+,15-,16-,18-/m1/s1-expected754)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1-expected755)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,25,27-29,33-35H,6-7H2,1-3H3/b21-14-/t8-,9-,16-,22-,23-/m0/s1-expected756)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1-expected757)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)-expected758)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)-expected759)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C21H22N2O8/c1-23(2)14-9-6-8-12(16(26)11-7(15(8)25)4-3-5-10(11)24)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-5,8-9,14-15,24-26,30-31H,6,22H2,1-2H3/b20-13-/t8-,9-,14-,15+,21-/m0/s1-expected760)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C33H39NO14/c1-5-44-32(45-6-2)31(41)46-13-20(35)33(42)11-16-23(19(12-33)48-21-10-17(34)26(36)14(3)47-21)30(40)25-24(28(16)38)27(37)15-8-7-9-18(43-4)22(15)29(25)39/h7-9,14,17,19,21,26,32,36,38,40,42H,5-6,10-13,34H2,1-4H3-expected761)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2-expected762)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1-expected763)
        • PASSED [ 88%]
      • 1 ms
        failed(InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1-expected764)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1-expected764])
          array([[15]]) != array([13])
          test_input = 'InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-...5/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1'
          expected = array([13.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[15]]) == array([13])
          E Full diff:
          E - array([13])
          E ? ^
          E + array([[15]])
          E ? + ^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1-expected765)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3-expected766)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,14-19H2,1-13H3/t20?,21-,22+,23-,24-,25?,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,40+,41-/m1/s1-expected767)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2-expected768)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40-,41-,42-/m1/s1-expected769)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1-expected770)
        • PASSED [ 88%]
      • 2 ms
        passed(InChI=1S/C59H88N2O20/c1-15-17-19-27-39-58(8,9)53(80-56-45(67)50(74-13)49(35(7)76-56)79-57-51(75-14)44(66)48(73-12)34(6)77-57)52(68)59(71,81-39)36(16-2)54(69)60-29-23-22-25-32(4)46(72-11)33(5)47-43(65)42(64)38(78-47)26-21-18-20-24-31(3)41(63)40-37(62)28-30-61(10)55(40)70/h15,17-28,30,33-36,38-39,42-53,56-57,64-68,70-71H,16,29H2,1-14H3,(H,60,69)/b17-15+,20-18+,23-22+,26-21+,27-19+,31-24+,32-25+-expected771)
        • PASSED [ 88%]
      • 1 ms
        failed(InChI=1S/C29H40N2O4_Cl/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;/t18-,21-,24+,25-;/m0_/s1-expected772)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C29H40N2O4.Cl/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;/t18-,21-,24+,25-;/m0./s1-expected772])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C29H40N2O4.Cl/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;/t18-,21-,24+,25-;/m0./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1-expected773)
        • PASSED [ 88%]
      • 2 ms
        passed(InChI=1S/C48H74O14_C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34?,35-,36-,37-,38?,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33?,34-,35-,36-,37?,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1-expected774)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C27H29NO10/c1-11-6-12(28)7-18(37-11)38-16-9-27(35,17(30)10-29)8-14-20(16)26(34)22-21(24(14)32)23(31)13-4-3-5-15(36-2)19(13)25(22)33/h3-5,11-12,16,18,29,32,34-35H,6-10,28H2,1-2H3/t11?,12?,16-,18?,27-/m1/s1-expected775)
        • PASSED [ 88%]
      • 2 ms
        passed(InChI=1S/C50H60N6O16/c1-47(69)21-11-9-13-27(57)29(21)37(59)31-23(47)17-25-35(53(3)4)39(61)33(43(65)49(25,71)41(31)63)45(67)51-19-55(7)15-16-56(8)20-52-46(68)34-40(62)36(54(5)6)26-18-24-32(42(64)50(26,72)44(34)66)38(60)30-22(48(24,2)70)12-10-14-28(30)58/h9-14,23-26,35-36,51-52,57-60,67-72H,15-20H2,1-8H3/b45-33-,46-34-/t23-,24-,25-,26-,35-,36-,47+,48+,49-,50-/m0/s1-expected776)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3-expected777)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3-expected778)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)15(20(24)30-22)23-18(25)16(13-9-5-3-6-10-13)29-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t15-,16?,17+,20-/m1/s1-expected779)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)-expected780)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)-expected781)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)/t17-,18-,19+,22-/m1/s1-expected782)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C15H17F3N6O7S2_Na/c1-30-14(19-8(26)6-33-15(16,17)18)11(29)24-9(10(27)28)7(4-31-12(14)24)5-32-13-20-21-22-23(13)2-3-25;/h12,25H,2-6H2,1H3,(H,19,26)(H,27,28);/t12-,14+;/m1_/s1-expected783)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1-expected784)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1-expected785)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,25H,1-2H3,(H,23,26)(H,28,29)/t14-,15+,16-,19+/m0/s1-expected786)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C19H24N2O7S/c1-9(2)8-11(28-18(26)10-6-5-7-27-10)14(22)20-12-15(23)21-13(17(24)25)19(3,4)29-16(12)21/h5-7,9,11-13,16H,8H2,1-4H3,(H,20,22)(H,24,25)/t11?,12-,13+,16-/m1/s1-expected787)
        • PASSED [ 88%]
      • 1 ms
        passed(InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1-expected788)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3-expected789)
        • PASSED [ 88%]
      • 1 ms
        failed(InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790)
        • FAILED [ 88%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1-expected790])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C18H25N5O8S/c1-9-13(21-15(26)14(22-28-5)10-8-32-17(19)20-10)16(27)23(9)30-7-11(24)29-6-12(25)31-18(2,3)4/h8-9,13H,6-7H2,1-5H3,(H2,19,20)(H,21,26)/b22-14-/t9-,13-/m0/s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)-expected791)
        • PASSED [ 88%]
      • 0 ms
        passed(InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)-expected792)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19--expected793])
          array([[10]]) != array([9])
          test_input = 'InChI=1S/C29H38N8O8/c1-28(44)13-5-4-6-16(38)17(13)21(39)18-14(28)11-15-20(35(2)3)22(40)19(24(42)29(15,45)23(18)41)25(43)33-12-36-7-9-37(10-8-36)27(32)34-26(30)31/h4-6,14-15,20,33,38-39,43-45H,7-12H2,1-3H3,(H5,30,31,32,34)/b25-19-'
          expected = array([9.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[10]]) == array([9])
          E Full diff:
          E - array([9])
          E ? ^
          E + array([[10]])
          E ? ^^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1-expected794)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3-expected795)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3-expected796)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3-expected797)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1-expected798)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C12H17N3O4S_H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7+,9+;/m0_/s1-expected799)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C22H43N5O12/c1-22(35)6-36-20(15(33)18(22)26-2)39-17-8(27-19(34)9(28)4-23)3-7(25)16(14(17)32)38-21-13(31)12(30)11(29)10(5-24)37-21/h7-18,20-21,26,28-33,35H,3-6,23-25H2,1-2H3,(H,27,34)-expected800)
        • PASSED [ 89%]
      • 15 ms
        passed(InChI=1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1-expected801)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1-expected802)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1-expected803)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10+,11+,12-,13-,14-/m1/s1-expected804)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14-,17-,18-,20-,22-,27+,33-/m0/s1-expected805)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1-expected806)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)-expected807)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C16H16ClN3O4_H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1_/s1-expected808)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1-expected808])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)-expected809)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C22H23ClN2O8_ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0_/s1-expected810)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0./s1-expected810])
          array([[6]]) != array([7])
          test_input = 'InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26-27,31-33H,6,24H2,1-3H3;1H/b20-13+;/t7-,8-,15-,21-,22-;/m0./s1'
          expected = array([7.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([7])
          E Full diff:
          E - array([7])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1-expected811)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C19H24ClNO/c1-15(14-21(3)4)22-19(2,16-8-6-5-7-9-16)17-10-12-18(20)13-11-17/h5-13,15H,14H2,1-4H3-expected812)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C26H27NO10/c1-10-21(30)14(27)6-17(36-10)37-15-8-26(35,16(29)9-28)7-13-18(15)25(34)20-19(24(13)33)22(31)11-4-2-3-5-12(11)23(20)32/h2-5,10,14-15,17,21,28,30,33-35H,6-9,27H2,1H3-expected813)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C17H25N3O5S_3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1___/s1-expected814)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1.../s1-expected814])
          array([[3]]) != array([6])
          test_input = 'InChI=1S/C17H25N3O5S.3H2O/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4;;;/h7-12,18,21H,5-6H2,1-4H3,(H,24,25);3*1H2/t7-,8+,9+,10+,11?,12?;;;/m1.../s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)-expected815)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,31-32H,1,23H2,2-3H3/b21-13-/t10-,14-,15+,17+,22+/m1/s1-expected816)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C11H15NO2/c1-8(12-2)11(13)9-4-6-10(14-3)7-5-9/h4-8,12H,1-3H3-expected817)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1-expected818)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1-expected819)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1-expected820)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15-/t23?,24?,25-,26-,27?,28?,29?,33+,34-,35-,36-,37?,38?,39-,40+,41-/m1/s1-expected821)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)-expected822)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C19H35ClN2O5S/c1-4-5-6-7-11-8-12(21-9-11)18(26)22-13(10(2)20)17-15(24)14(23)16(25)19(27-17)28-3/h10-17,19,21,23-25H,4-9H2,1-3H3,(H,22,26)-expected823)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1-expected824)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1-expected824])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12?,18-,20+/m1/s1-expected825)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1-expected826)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1-expected827)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3-expected828)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3-expected829)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3-expected830)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C21H21N3O9/c1-23(2)15-9-6-7-5-8-10(24(32)33)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(22)30/h3-4,7,9,15,25-26,30-31H,5-6,22H2,1-2H3/b20-14-/t7-,9-,15-,21-/m0/s1-expected831)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1-expected832)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1-expected832])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23...25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/t16-,17?,18-,19+,20+,21+,22+,23?,24?,25?,26?,27-,28?,29?,30-,31-,34?,35-/m0/s1-expected833)
        • PASSED [ 89%]
      • 1 ms
        failed(InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1-expected834)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1-expected834])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C19H23N3O5S/c1-18(2)13(17(26)27)21-15(25)12(16(21)28-18)22-14(24)11(20-19(22,3)4)9-5-7-10(23)8-6-9/h5-8,11-13,16,20,23H,1-4H3,(H,26,27)/p+1/t11?,12-,13+,16-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1-expected835)
        • FAILED [ 89%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1-expected835])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C12H15N5O6S/c1-5-8(11(21)17(5)23-3-7(18)19)15-10(20)9(16-22-2)6-4-24-12(13)14-6/h4-5,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)/b16-9-/t5-,8?/m0/s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1-expected836)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,30,33-34,38,41-42H,5-6,9-12H2,1-3H3,(H,39,40)/b26-20-/t13?,15-,16-,21-,28+,29-/m0/s1-expected837)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C19H22N2O6S/c1-11(22)26-10-27-18(25)15-19(2,3)28-17-14(16(24)21(15)17)20-13(23)9-12-7-5-4-6-8-12/h4-8,14-15,17H,9-10H2,1-3H3,(H,20,23)-expected838)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C16H18N2O4S_Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);-expected839)
        • PASSED [ 89%]
      • 2 ms
        passed(InChI=1S/C39H43N5O12S/c1-37(2)29(36(53)54)44-34(52)25(35(44)57-37)42-33(51)24(16-10-7-6-8-11-16)40-15-41-32(50)23-28(47)26(43(4)5)19-14-18-22(30(48)39(19,56)31(23)49)27(46)21-17(38(18,3)55)12-9-13-20(21)45/h6-13,18-19,24-26,29,35,40-41,45-46,50,55-56H,14-15H2,1-5H3,(H,42,51)(H,53,54)/b32-23-/t18-,19-,24?,25?,26-,29?,35?,38+,39-/m0/s1-expected840)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)-expected841)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C29H38N4O9/c1-28(41)15-5-4-6-18(35)19(15)23(36)20-16(28)13-17-22(31(2)3)24(37)21(26(39)29(17,42)25(20)38)27(40)30-14-33-9-7-32(8-10-33)11-12-34/h4-6,16-17,22,30,34-36,40-42H,7-14H2,1-3H3/b27-21--expected842)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1-expected843)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C24H26N6O5S/c1-24(2)18(23(34)35)30-21(33)17(22(30)36-24)29(19(26)14-8-10-27-11-9-14)16(13-6-4-3-5-7-13)20(32)28-15(31)12-25/h3-11,16-18,22,26H,12,25H2,1-2H3,(H,34,35)(H,28,31,32)/t16-,17?,18?,22?/m0/s1-expected844)
        • PASSED [ 89%]
      • 2 ms
        passed(InChI=1S/C32H35N5O11S2_Na/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39;/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46);/q;+1/p-1/t23-,24-,25+,30-;/m1_/s1-expected845)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C27H28N8O9S2/c1-27(2)19(24(40)41)35-22(39)18(23(35)45-27)32-21(38)17(12-3-7-14(36)8-4-12)33-26(42)31-16-11-29-25(34-20(16)37)30-13-5-9-15(10-6-13)46(28,43)44/h3-11,17-19,23,36H,1-2H3,(H,32,38)(H,40,41)(H2,28,43,44)(H2,31,33,42)(H2,29,30,34,37)/t17-,18-,19+,23-/m1/s1-expected846)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1-expected847)
        • PASSED [ 89%]
      • 0 ms
        passed(InChI=1S/C14H21NO3/c1-14(2,3)13(17)18-11-7-5-6-10(8-11)12(16)9-15-4/h5-8,12,15-16H,9H2,1-4H3-expected848)
        • PASSED [ 89%]
      • 1 ms
        passed(InChI=1S/C19H18Cl2N4O4S/c1-8-7-22-25(13-9(20)5-4-6-10(13)21)12(8)15(26)23-11-16(27)24-14(18(28)29)19(2,3)30-17(11)24/h4-7,11,14,17H,1-3H3,(H,23,26)(H,28,29)/t11-,14+,17-/m1/s1-expected849)
        • PASSED [ 90%]
      • 2 ms
        passed(InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)-expected850)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3-expected851)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)-expected852)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C21H43N5O12/c22-2-9-14(31)15(32)12(25)20(35-9)37-18-7(23)1-8(26-6(3-27)4-28)19(17(18)34)38-21-16(33)11(24)13(30)10(5-29)36-21/h6-21,26-34H,1-5,22-25H2-expected853)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1-expected854)
        • PASSED [ 90%]
      • 2 ms
        passed(InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1-expected855)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C44H60N4O12/c1-13-48(14-2)27(9)47-45-20-29-34-39(54)32-31(38(29)53)33-41(26(8)37(32)52)60-44(11,42(33)55)58-19-18-30(57-12)23(5)40(59-28(10)49)25(7)36(51)24(6)35(50)21(3)16-15-17-22(4)43(56)46-34/h15-21,23-25,30,35-36,40,50-54H,13-14H2,1-12H3,(H,46,56)-expected856)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1-expected857)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1-expected858)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1-expected859)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,48,53-55,57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,32-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1-expected860)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1-expected861)
        • PASSED [ 90%]
      • 1 ms
        failed(InChI=1S/C10H12N2O6S_Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1_/s1-expected862)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H12N2O6S.Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1./s1-expected862])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C10H12N2O6S.Na/c1-3(13)5-7(14)12-6(9(15)16)4(19-8(5)12)2-18-10(11)17;/h3,5,8,13H,2H2,1H3,(H2,11,17)(H,15,16);/q;+1/p-1/t3-,5+,8-;/m1./s1'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19-,20-,21-,22-,24-,25-,28-,29-,30-,31-,32-,33-,39+,44+,45+,46+,47-,48+/m0/s1-expected863)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C28H31N5O5S/c1-28(2)22(27(37)38)33-25(36)21(26(33)39-28)32-24(35)20(17-7-4-3-5-8-17)31-19(34)15-16-9-11-18(12-10-16)23-29-13-6-14-30-23/h3-5,7-12,20-22,26H,6,13-15H2,1-2H3,(H,29,30)(H,31,34)(H,32,35)(H,37,38)/t20-,21-,22+,26-/m1/s1-expected864)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1-expected865)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C14H19NO5/c1-6(16)9-11-7-4-3-5-8(20-2)10(7)12(14(18)19)15(11)13(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/p-1-expected866)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3-expected867)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C21H27N3O5S/c1-20(2)15(19(27)29-11-28-5)23-17(26)14(18(23)30-20)24-16(25)13(22-21(24,3)4)12-9-7-6-8-10-12/h6-10,13-15,18,22H,11H2,1-5H3/t13?,14-,15+,18-/m1/s1-expected868)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C27H35NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17,20-23,31H,10,14H2,1-6H3,(H,28,33)/b11-8+,12-9+,15-7+,16-13+-expected869)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1-expected870)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+-expected871)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10?,11+,14-/m1/s1-expected872)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C12H15NO5S3/c1-5(14)7-9(15)13-8(11(16)17)12(20-10(7)13)19-6-2-3-21(18)4-6/h5-7,10,14H,2-4H2,1H3,(H,16,17)/t5-,6?,7+,10-,21?/m1/s1-expected873)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C16H19N3O4S_C8H11NO5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);5-6H,3H2,1-2H3,(H,11,12)/t9-,10-,11+,14-;5-,6+/m11/s1-expected874)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C16H19N3O7S2_2Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)27-16)17-12(20)9(18-28(24,25)26)8-6-4-3-5-7-8;;/h3-7,9-11,14,18H,1-2H3,(H,17,20)(H,22,23)(H,24,25,26);;/q;2*+1/p-2/t9-,10-,11+,14-;;/m1__/s1-expected875)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1-expected876)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1-expected877)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1-expected878)
        • PASSED [ 90%]
      • 2 ms
        passed(InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66-,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1-expected879)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1-expected880)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3-expected881)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C16H18N2O4S2/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)-expected882)
        • PASSED [ 90%]
      • 1 ms
        failed(InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1-expected883)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1-expected883])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C27H30N2O6S/c1-16(2)25(32)34-15-18-11-8-12-19(13-18)35-26(33)22-27(3,4)36-24-21(23(31)29(22)24)28-20(30)14-17-9-6-5-7-10-17/h5-13,16,21-22,24H,14-15H2,1-4H3,(H,28,30)/t21-,22+,24-/m1/s1-expected884)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1-expected885)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3-expected886)
        • PASSED [ 90%]
      • 1 ms
        passed(InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1-expected887)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1-expected888)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)-expected889)
        • PASSED [ 90%]
      • 1 ms
        failed(InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1-expected890)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1-expected890])
          array([[6]]) != array([5])
          test_input = 'InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31.../h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1'
          expected = array([5.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[6]]) == array([5])
          E Full diff:
          E - array([5])
          E ? ^
          E + array([[6]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12--expected891)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8-expected892)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1-expected893)
        • PASSED [ 90%]
      • 1 ms
        failed(InChI=1S/C18H23N5O2_ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H-expected894)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H-expected894])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)-expected895)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C29H48Br2O2/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(30)26-27(31)25(33-19(4)32)13-15-29(26,6)23(20)12-14-28(21,22)5/h17-18,20-27H,7-16H2,1-6H3/t18-,20+,21-,22+,23+,24-,25?,26?,27-,28-,29-/m1/s1-expected896)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)-expected897)
        • PASSED [ 90%]
      • 1 ms
        failed(InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+-expected898])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C21H24N4O7S/c1-13(25(12-26)10-16-9-23-14(2)24-20(16)22)18(33-21(29)17-5-4-7-30-17)6-8-31-19(28)11-32-15(3)27/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H2,22,23,24)/b18-13+'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)-expected899)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)-expected899])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C24H29FN2O2/c1-19(28)26-18-24(21-6-3-2-4-7-21)13-16-27(17-14-24)15-5-8-23(29)20-9-11-22(25)12-10-20/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,26,28)-expected900)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)-expected901)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)-expected902)
        • PASSED [ 90%]
      • 1 ms
        failed(InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903)
        • FAILED [ 90%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+-expected903])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)-expected904)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20?,23+,24-,25?,26?,27?/m1/s1-expected905)
        • PASSED [ 90%]
      • 0 ms
        passed(InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3-expected906)
        • PASSED [ 91%]
      • 1 ms
        passed(InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1-expected907)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C24H29FO6/c1-4-20-30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,2)23(15,25)17(28)11-22(16,3)24(19,31-20)18(29)12-26/h4,7-9,15-17,19-20,26,28H,1,5-6,10-12H2,2-3H3/t15?,16?,17?,19-,20?,21?,22?,23?,24-/m1/s1-expected908)
        • PASSED [ 91%]
      • 1 ms
        failed(InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected909)
        • FAILED [ 91%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)-expected909])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2-expected910)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)-expected911)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3-expected912)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1-expected913)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-3-8-20(9-4-2)17-10-14-6-5-7-15-12-18(21)13-16(11-17)19(14)15/h5-7,12-13,17,21H,3-4,8-11H2,1-2H3-expected914)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1-expected915)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1-expected916)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3-expected917)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C4H3ClF4O/c1-10-4(9)2(5,6)3(4,7)8/h1H3-expected918)
        • PASSED [ 91%]
      • 1 ms
        passed(InChI=1S/C27H35NO4/c1-5-9-24(3,30)19-16-25-10-11-27(19,31-4)23-26(25)12-14-28(13-6-2)20(25)15-17-7-8-18(29)22(32-23)21(17)26/h6-8,10-11,19-20,23,29-30H,2,5,9,12-16H2,1,3-4H3/t19?,20?,23?,24-,25?,26?,27?/m1/s1-expected919)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C7H9NO3/c1-3-4-8-6(9)5(2)11-7(8)10/h3,5H,1,4H2,2H3-expected920)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1-expected921)
        • PASSED [ 91%]
      • 1 ms
        failed(InChI=1S/C26H38N2O4_ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H-expected922)
        • FAILED [ 91%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C26H38N2O4.ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H-expected922])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C26H38N2O4.ClH/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26;/h8-10,20H,3-7,11-19H2,1-2H3;1H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)-expected923)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)-expected924)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C21H21ClFN3O2/c1-14(10-11-24)25(2)13-20(27)26(3)19-9-8-15(22)12-17(19)21(28)16-6-4-5-7-18(16)23/h4-9,12,14H,10,13H2,1-3H3-expected925)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3/t14-,17+/m0/s1-expected926)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20-/m1/s1-expected927)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H26N4O4S/c1-4-7-21-8-5-6-12(21)11-20-17(22)13-9-16(26(23,24)19-2)14(18)10-15(13)25-3/h4,9-10,12,19H,1,5-8,11,18H2,2-3H3,(H,20,22)-expected928)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)-expected929)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3/t17?,18-,19-,21+,22?,23?,25-,26+/m0/s1-expected930)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3/t20?,21-,22-,24+,25?,26?,27+,28-,29+/m0/s1-expected931)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1-expected932)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1-expected933)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18)-expected934)
        • PASSED [ 91%]
      • 1 ms
        passed(InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1-expected935)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3-expected936)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C22H27NO2_ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H-expected937)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)-expected938)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3-expected939)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H27NO/c1-15(2)10-13-19-17(14-18-11-6-7-12-18)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3-expected940)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)-expected941)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)13-7-2-1-6-11(13)14/h1-8H,12H2-expected942)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C6H9N3/c1-9(2)6-5-7-3-4-8-6/h3-5H,1-2H3-expected943)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3-expected944)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3-expected945)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3-expected946)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3-expected947)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)/t17-/m1/s1-expected948)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)-expected949)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)-expected950)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2-expected951)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)-expected952)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C18H23N3O/c1-4-21(5-2)14-10-11-17(13(3)12-14)20-18(22)15-8-6-7-9-16(15)19/h6-12H,4-5,19H2,1-3H3,(H,20,22)-expected953)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C18H25NO3/c1-18(12-20,13-6-4-3-5-7-13)17(21)22-16-10-14-8-9-15(11-16)19(14)2/h3-7,14-16,20H,8-12H2,1-2H3-expected954)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3-expected955)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/t18-/m0/s1-expected956)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C21H22ClN3O3/c22-14-5-6-18-17(11-14)23-21(26)25(18)15-7-9-24(10-8-15)12-16-13-27-19-3-1-2-4-20(19)28-16/h1-6,11,15-16H,7-10,12-13H2,(H,23,26)-expected957)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C14H20N2O2S/c15-13-5-7-14(8-6-13)19(17,18)16-9-11-1-2-12(10-16)4-3-11/h5-8,11-12H,1-4,9-10,15H2-expected958)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C17H23FN2O/c18-15-7-5-14(6-8-15)17(21)4-2-9-19-11-12-20-10-1-3-16(20)13-19/h5-8,16H,1-4,9-13H2-expected959)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2-expected960)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)-expected961)
        • PASSED [ 91%]
      • 0 ms
        passed(InChI=1S/C12H16N2/c1-2-4-11-10(3-1)5-7-14-8-6-13-9-12(11)14/h1-4,12-13H,5-9H2-expected962)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2-expected963)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C26H26N2/c1-27(19-20-8-3-2-4-9-20)17-16-24-18-23-12-7-11-22-15-14-21-10-5-6-13-25(21)28(24)26(22)23/h2-13,18H,14-17,19H2,1H3-expected964)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1-expected965)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3-expected966)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)-expected967)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3-expected968)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)-expected969)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1-expected970)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1-expected971)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)-expected972)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13--expected973)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13--expected973])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)-expected974)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7,18H,4-5,8-10H2-expected975)
        • PASSED [ 92%]
      • 2 ms
        failed(InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18--expected976])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H20ClNO/c1-22(2,23)14-6-10-17-16-8-4-3-7-15(16)12-13-19-18(17)9-5-11-20(19)21/h3-5,7-13H,6,14H2,1-2H3/b17-10--expected977)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C22H20N2_Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;-expected978)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H20N2.Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;-expected978])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C22H20N2.Cl/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18;/h1-9,12-15,17H,10-11,16H2;'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2-expected979)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1-expected980)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1-expected981)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1-expected982)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1-expected983)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2-expected984)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)-expected985)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C10H12N2O3S2/c13-6-1-8-11(6)3-5(16-8)10(15)4-12-7(14)2-9(12)17-10/h5,8-9,15H,1-4H2/t5?,8-,9-,10?/m1/s1-expected986)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C24H26FN3O/c25-18-9-7-17(8-10-18)24(29)6-3-11-27-12-13-28-16-23-21(14-19(28)15-27)20-4-1-2-5-22(20)26-23/h1-2,4-5,7-10,19,26H,3,6,11-16H2-expected987)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+-expected988)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+-expected988])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-...46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t8-/m0/s1-expected989)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3-expected990)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1-expected991)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)-expected992)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)-expected993)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)-expected993])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/CHBr3/c2-1(3)4/h1H-expected994)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)-expected995)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)-expected995])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C8H8BrNO2/c1-4-2-5(9)3-6(7(4)11)8(10)12/h2-3,11H,1H3,(H2,10,12)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C10H8BrNO2/c11-7-3-1-2-6(4-7)8-5-9(13)12-10(8)14/h1-4,8H,5H2,(H,12,13,14)-expected996)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3-expected997)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1-expected998)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1-expected998])
          array([[5]]) != array([4])
          test_input = 'InChI=1S/C9H13N5O3/c10-9-12-7-6(8(17)13-9)11-4-14(7)2-1-5(16)3-15/h4-5,15-16H,1-3H2,(H3,10,12,13,17)/t5-/m1/s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[5]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[5]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C12H17NO2/c1-9(14)13-10-5-7-11(8-6-10)15-12(2,3)4/h5-8H,1-4H3,(H,13,14)-expected999)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3-expected1000)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C12H25NO2/c1-4-6-7-11(5-2)9-13-12(15)8-10(3)14/h10-11,14H,4-9H2,1-3H3,(H,13,15)-expected1001)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1-expected1002)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1-expected1003)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3-expected1004)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3-expected1005)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3-expected1006)
        • PASSED [ 92%]
      • 1 ms
        passed(InChI=1S/C15H25N3O/c1-3-4-5-6-15(18-19-10-9-16)13-8-7-12(2)14(17)11-13/h7-8,11H,3-6,9-10,16-17H2,1-2H3/b18-15--expected1007)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3-expected1008)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)-expected1009])
          array([[4]]) != array([3])
          test_input = 'InChI=1S/C11H17N3O5/c1-2-3-4-11(5-6-19-9(12)17)7(15)13-10(18)14-8(11)16/h2-6H2,1H3,(H2,12,17)(H2,13,14,15,16,18)'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 2 ms
        failed(InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)-expected1010)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)-expected1010])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)-expected1011)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)-expected1011])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)-expected1012)
        • PASSED [ 92%]
      • 1 ms
        failed(InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)-expected1013)
        • FAILED [ 92%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)-expected1013])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H27FN2O3/c1-14(2)21-19(24)25-17-9-12-22(13-10-17)11-3-4-18(23)15-5-7-16(20)8-6-15/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,21,24)-expected1014)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3-expected1015)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)-expected1016)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1-expected1017)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C16H18ClN3O3/c17-13-3-1-11(2-4-13)12-7-15(22)20(8-12)10-16(23)19-6-5-18-14(21)9-19/h1-4,12H,5-10H2,(H,18,21)-expected1018)
        • PASSED [ 92%]
      • 0 ms
        passed(InChI=1S/C30H46Cl12O19/c31-27(32,33)23(46)55-8-4-50-1-2-52-12-14-11-15(60-26(49)30(40,41)42)17(43)22(58-14)61-19-16(13-53-6-10-57-25(48)29(37,38)39)59-21(45)18(44)20(19)54-7-3-51-5-9-56-24(47)28(34,35)36/h14-26,43-49H,1-13H2-expected1019)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1-expected1020)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C6H8N2O/c1-4-3-5(2)7-8-6(4)9/h3H,1-2H3,(H,8,9)-expected1021)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO4/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-17)16-13(20)12(14)15/h2-5,10-12,17,19H,6H2,1H3,(H,16,20)-expected1022)
        • PASSED [ 93%]
      • 1 ms
        failed(InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023)
        • FAILED [ 93%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12--expected1023])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6?,7-/m1/s1-expected1024)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3-expected1025)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3-expected1026)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/CHCl3/c2-1(3)4/h1H-expected1027)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)-expected1028)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1-expected1029)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2-expected1030)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C29H37ClFNO7/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21?,22?,24+,26?,27?,28-,29+/m0/s1-expected1031)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/t11?,12?,16-,17-/m0/s1-expected1032)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C7H16N2/c8-9-6-7-4-2-1-3-5-7/h7,9H,1-6,8H2-expected1033)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C10H20O/c1-8(2)10(11)9-6-4-3-5-7-9/h8-11H,3-7H2,1-2H3-expected1034)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3-expected1035)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C19H27NO4/c1-22-16-13-15(14-17(23-2)19(16)24-3)9-10-18(21)20-11-7-5-4-6-8-12-20/h9-10,13-14H,4-8,11-12H2,1-3H3/b10-9+-expected1036)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2-expected1037)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3-expected1038)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17?,19-,20-,22+,25-,26-,27-,28+/m0/s1-expected1039)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C20H18N2S/c1-22-10-8-15-16(9-11-22)18-12-14(13-21)6-7-20(18)23-19-5-3-2-4-17(15)19/h2-7,12H,8-11H2,1H3-expected1040)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)-expected1041)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C9H8Cl2N2O/c10-6-2-1-3-7(11)8(6)13-9-12-4-5-14-9/h1-3H,4-5H2,(H,12,13)-expected1042)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1-expected1043)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1-expected1044)
        • PASSED [ 93%]
      • 1 ms
        failed(InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)-expected1045)
        • FAILED [ 93%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)-expected1045])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1046)
        • PASSED [ 93%]
      • 12 ms
        passed(InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24?/m1/s1-expected1047)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16?,17?,19+,21?,22?,25?,26?,27+/m1/s1-expected1048)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C18H20ClN3O/c1-20(2)11-6-12-21-16-10-9-14(19)13-17(16)22(18(21)23)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3-expected1049)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C18H28ClNO/c1-3-20(4-2)14-15-21-18(12-6-5-7-13-18)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15H2,1-2H3-expected1050)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C22H22ClF4NO2/c23-19-8-5-16(14-18(19)22(25,26)27)21(30)9-12-28(13-10-21)11-1-2-20(29)15-3-6-17(24)7-4-15/h3-8,14,30H,1-2,9-13H2-expected1051)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5--expected1052)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C21H23ClN4O2/c22-16-5-3-6-17(15-16)25-13-11-24(12-14-25)9-4-10-26-20(27)18-7-1-2-8-19(18)23-21(26)28/h1-3,5-8,15H,4,9-14H2,(H,23,28)-expected1053)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1-expected1054)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C5H4Cl6O3/c6-4(7,8)1-13-3(12)14-2-5(9,10)11/h1-2H2-expected1055)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3-expected1056)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2-expected1057)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3-expected1058)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3-expected1059)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16?,18+,19+,22+,23+,24+,25+/m1/s1-expected1060)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)-expected1061)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C21H31NO/c1-4-21-10-11-22(14-15-6-5-7-15)19(20(21,2)3)12-16-8-9-17(23)13-18(16)21/h8-9,13,15,19,23H,4-7,10-12,14H2,1-3H3-expected1062)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16?,19-,22-,23-/m0/s1-expected1063)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3-expected1064)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1-expected1065)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C37H40N2O8S/c1-21-13-27-29-14-22(2)37(43,32(41)20-47-34(42)23-9-8-12-26(15-23)48(44,45)46)36(29,4)18-31(40)33(27)35(3)17-24-19-38-39(30(24)16-28(21)35)25-10-6-5-7-11-25/h5-13,15-16,19,22,27,29,31,33,40,43H,14,17-18,20H2,1-4H3,(H,44,45,46)/t22-,27+,29+,31+,33-,35+,36+,37+/m1/s1-expected1066)
        • PASSED [ 93%]
      • 1 ms
        passed(InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1-expected1067)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3-expected1068)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C20H21NO/c1-21(2)14-17(22)13-20-18-9-5-3-7-15(18)11-12-16-8-4-6-10-19(16)20/h3-10,13H,11-12,14H2,1-2H3-expected1069)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C14H23NO3/c1-9-6-10(8-14(2,3)7-9)18-13(17)11-4-5-12(16)15-11/h9-11H,4-8H2,1-3H3,(H,15,16)-expected1070)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+-expected1071)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C21H24N2O4/c24-19(22-17-9-3-1-4-10-17)26-15-21(13-7-8-14-21)16-27-20(25)23-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H,22,24)(H,23,25)-expected1072)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C14H18N2/c1-16(2)10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14/h3-6,10,15H,7-9H2,1-2H3-expected1073)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)-expected1074)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3-expected1075)
        • PASSED [ 93%]
      • 0 ms
        passed(InChI=1S/C21H32O2/c1-12(22)15-4-5-16-14-10-18(23)21-11-13(21)6-9-20(21,3)17(14)7-8-19(15,16)2/h13-18,23H,4-11H2,1-3H3/t13?,14-,15+,16-,17-,18+,19+,20+,21?/m0/s1-expected1076)
        • PASSED [ 94%]
      • 1 ms
        failed(InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+-expected1077])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10-5-15-9(2)16-12(10)14/h5,7H,3-4,6H2,1-2H3,(H2,14,15,16)/b11-8+'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)-expected1078)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)-expected1078])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C16H15NO/c17-16(18)15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H2,17,18)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18?,19-,22-,24?,25+,26?/m0/s1-expected1079)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C13H25NO2/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12/h12H,3-11H2,1-2H3-expected1080)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C21H19NO/c23-21(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20-15-19(20)16-11-13-22-14-12-16/h1-14,19-20,23H,15H2-expected1081)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C11H8ClNO2/c12-7-3-1-6(2-4-7)11-5-8(11)9(14)13-10(11)15/h1-4,8H,5H2,(H,13,14,15)-expected1082)
        • PASSED [ 94%]
      • 1 ms
        passed(InChI=1S/C16H16N2OS/c1-17(2)11-16(19)18-12-7-3-5-9-14(12)20-15-10-6-4-8-13(15)18/h3-10H,11H2,1-2H3-expected1083)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)-expected1084)
        • PASSED [ 94%]
      • 1 ms
        failed(InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)-expected1085)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)-expected1085])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C19H31NO4/c1-4-5-6-7-8-9-10-11-12-24-18-16(22-2)13-15(19(20)21)14-17(18)23-3/h13-14H,4-12H2,1-3H3,(H2,20,21)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H22N2/c1-15-7-8-17(14-16-5-3-2-4-6-16)18(13-15)20-11-9-19-10-12-20/h2-8,13,19H,9-12,14H2,1H3-expected1086)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2-expected1087)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3-expected1088)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3-expected1089)
        • PASSED [ 94%]
      • 1 ms
        failed(InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)-expected1090)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)-expected1090])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C8H11N5O2/c9-8-10-3-6-7(12-8)13(4-11-6)5-15-2-1-14/h3-4,14H,1-2,5H2,(H2,9,10,12)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H27FO5/c1-11(23)21(27)16(25)9-15-14-5-4-12-8-13(24)6-7-18(12,2)20(14,22)17(26)10-19(15,21)3/h6-8,14-17,25-27H,4-5,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20-,21+/m0/s1-expected1091)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1-expected1092)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1-expected1093)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)-expected1094)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1-expected1095)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m0/s1-expected1096)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C11H13N3/c1-2-4-9(5-3-1)10-8-13-11-12-6-7-14(10)11/h1-5,10H,6-8H2,(H,12,13)-expected1097)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2/t18-,19+/m0/s1-expected1098)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C21H26Cl2O4/c1-18-7-5-13(25)9-12(18)3-4-15-14-6-8-20(27,17(26)11-24)19(14,2)10-16(22)21(15,18)23/h5,7,9,14-16,24,27H,3-4,6,8,10-11H2,1-2H3/t14?,15?,16?,18?,19?,20-,21-/m0/s1-expected1099)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1-expected1100)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C14H20Cl2N2O2/c1-4-18(5-2)7-6-17-14(19)11-8-10(15)9-12(16)13(11)20-3/h8-9H,4-7H2,1-3H3,(H,17,19)-expected1101)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1-expected1102)
        • PASSED [ 94%]
      • 1 ms
        failed(InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)-expected1103)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)-expected1103])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C28H33F2N3/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)7-4-17-32-19-21-33(22-20-32)18-16-31-27-5-2-1-3-6-27/h1-3,5-6,8-15,28,31H,4,7,16-22H2-expected1104)
        • PASSED [ 94%]
      • 1 ms
        passed(InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13?,14?,16+,18?,19?,20?,21?,22+/m1/s1-expected1105)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1-expected1106)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3-expected1107)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)-expected1108)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C11H17N5O2/c1-13(2)5-6-16-7-12-9-8(16)10(17)15(4)11(18)14(9)3/h7H,5-6H2,1-4H3-expected1109)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3-expected1110)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)-expected1111)
        • PASSED [ 94%]
      • 1 ms
        failed(InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)-expected1112)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)-expected1112])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-15(2)19-12-13(20-15)11-18-14(16)17/h13H,3-12H2,1-2H3,(H2,16,17)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H18N2O3/c1-13(20)18-19-16(21)12-17(22,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,22H,12H2,1H3,(H,18,20)(H,19,21)-expected1113)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1-expected1114)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C17H17N3O2/c1-4-13-11(2)20-10-14(18-17(20)19-16(13)22-3)15(21)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3-expected1115)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3-expected1116)
        • PASSED [ 94%]
      • 1 ms
        passed(InChI=1S/C26H36O5/c1-5-7-22(30)31-26(16(2)27)12-6-8-20-19-10-9-17-14-18(28)11-13-24(17,3)23(19)21(29)15-25(20,26)4/h11,13-14,19-21,23,29H,5-10,12,15H2,1-4H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1117)
        • PASSED [ 94%]
      • 1 ms
        failed(InChI=1S/C24H29NO3_ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H-expected1118)
        • FAILED [ 94%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H-expected1118])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)-expected1119)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3-expected1120)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/t13-,15-,18-,19-/m1/s1-expected1121)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3-expected1122)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C28H26F4N2OS/c29-22-9-6-19(7-10-22)27(35)20-12-16-33(17-13-20)14-3-15-34-23-4-1-2-5-25(23)36-26-11-8-21(18-24(26)34)28(30,31)32/h1-2,4-11,18,20H,3,12-17H2-expected1123)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C12H18N4O4/c17-9(7-15-5-1-3-11(15)19)13-14-10(18)8-16-6-2-4-12(16)20/h1-8H2,(H,13,17)(H,14,18)-expected1124)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3/t14-,15-/m1/s1-expected1125)
        • PASSED [ 94%]
      • 1 ms
        passed(InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3-expected1126)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C12H14N2/c1-10(12-6-4-3-5-7-12)14-9-8-13-11(14)2/h3-10H,1-2H3-expected1127)
        • PASSED [ 94%]
      • 1 ms
        passed(InChI=1S/C19H21ClN2/c1-3-22(4-2)12-11-15-16-7-5-6-8-18(16)21-19-13-14(20)9-10-17(15)19/h5-11,13,21H,3-4,12H2,1-2H3/b15-11--expected1128)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3-expected1129)
        • PASSED [ 94%]
      • 1 ms
        passed(InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2-expected1130)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2-expected1131)
        • PASSED [ 94%]
      • 0 ms
        passed(InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)-expected1132)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3-expected1133)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C13H17NO2/c1-2-16-13(15)14(12-8-9-12)10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3-expected1134)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2-expected1135)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C17H28N2O2/c1-5-18(6-2)16(20)14-12-9-10-13(11-12)15(14)17(21)19(7-3)8-4/h9-10,12-15H,5-8,11H2,1-4H3/t12-,13+,14-,15-/m1/s1-expected1136)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3-expected1137)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)-expected1138)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1-expected1139)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C20H22N2/c1-21-13-11-15-16(12-14-21)18-8-4-6-10-20(18)22(2)19-9-5-3-7-17(15)19/h3-10H,11-14H2,1-2H3-expected1140)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C17H24N2O3/c1-4-19-9-5-6-14(19)11-18-17(21)15-10-13(12(2)20)7-8-16(15)22-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)-expected1141)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3-expected1142)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C16H15ClN2S/c1-2-18-16-19-14-9-8-12(17)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H,18,19)-expected1143)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C17H17NO2/c1-3-20-16-12-8-4-5-9-13(12)17(19)18(2)15-11-7-6-10-14(15)16/h4-11,16H,3H2,1-2H3-expected1144)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3-expected1145)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C2H4/c1-2/h1-2H2-expected1146)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C10H15NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h6H,4-5H2,1-3H3,(H,11,13)-expected1147)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C14H21N/c1-2-15-14(11-7-4-8-12-14)13-9-5-3-6-10-13/h3,5-6,9-10,15H,2,4,7-8,11-12H2,1H3-expected1148)
        • PASSED [ 95%]
      • 0 ms
        failed(InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)-expected1149)
        • FAILED [ 95%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)-expected1149])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1-expected1150)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C23H31ClN2O3_C4H4O4/c24-22-8-6-21(7-9-22)23(20-4-2-1-3-5-20)26-12-10-25(11-13-26)14-16-28-18-19-29-17-15-27;5-3(6)1-2-4(7)8/h1-9,23,27H,10-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+-expected1151)
        • PASSED [ 95%]
      • 1 ms
        passed(InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3-expected1152)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3-expected1153)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C16H23NO2/c1-2-16(13-8-4-3-5-9-13)18-12-15(19-16)14-10-6-7-11-17-14/h3-5,8-9,14-15,17H,2,6-7,10-12H2,1H3-expected1154)
        • PASSED [ 95%]
      • 1 ms
        failed(InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)-expected1155)
        • FAILED [ 95%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)-expected1155])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3-expected1156)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C13H15N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h6H,5H2,1-4H3-expected1157)
        • PASSED [ 95%]
      • 1 ms
        passed(InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1-expected1158)
        • PASSED [ 95%]
      • 1 ms
        failed(InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159)
        • FAILED [ 95%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)-expected1159])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)-expected1160)
        • FAILED [ 95%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)-expected1160])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3-expected1161)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2-expected1162)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3-expected1163)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3-expected1164)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C17H17Cl2NO/c1-2-3-10-20-17(13-6-4-5-7-15(13)19)14-11-12(18)8-9-16(14)21/h4-9,11,20H,2-3,10H2,1H3/b17-14--expected1165)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2-expected1166)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C13H15NO2/c1-3-10-11(15)14-12(16)13(10,2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3,(H,14,15,16)-expected1167)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)-expected1168)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C11H13NO2/c1-8-11(14-7-10(13)12-8)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)-expected1169)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)-expected1170)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)-expected1171)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C12H17ClO2/c1-11(2,14)8-12(3,15)9-4-6-10(13)7-5-9/h4-7,14-15H,8H2,1-3H3-expected1172)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C15H14N4O/c1-19-15(13-7-3-2-5-12(13)10-20)17-14(18-19)11-6-4-8-16-9-11/h2-9,20H,10H2,1H3-expected1173)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2-expected1174)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3-expected1175)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1-expected1176)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3-expected1177)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3/t17?,18?,19?,21?,22?,23?,24-,25?/m0/s1-expected1178)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C14H19F3N2O2/c1-4-21-13(20)19(9-8-18(2)3)12-7-5-6-11(10-12)14(15,16)17/h5-7,10H,4,8-9H2,1-3H3-expected1179)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C20H24FN3O4S/c1-28-19-9-8-17(29(22,26)27)11-18(19)20(25)23-12-16-3-2-10-24(16)13-14-4-6-15(21)7-5-14/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,25)(H2,22,26,27)-expected1180)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1-expected1181)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1-expected1182)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1183)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,19H,5-8H2,1-2H3-expected1184)
        • PASSED [ 95%]
      • 1 ms
        passed(InChI=1S/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3/t14?,15?,17-,18?,19+,23?,24?,25-,26-/m0/s1-expected1185)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1-expected1186)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3-expected1187)
        • PASSED [ 95%]
      • 0 ms
        passed(InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3-expected1188)
        • PASSED [ 95%]
      • 1 ms
        passed(InChI=1S/C8H9FO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3-expected1189)
        • PASSED [ 96%]
      • 1 ms
        passed(InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1-expected1190)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C21H24F3N/c1-14-16-7-4-5-8-18(16)19(9-6-12-25(2)3)20-13-15(21(22,23)24)10-11-17(14)20/h4-5,7-8,10-11,13-14,19H,6,9,12H2,1-3H3/t14-,19+/m0/s1-expected1191)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3-expected1192)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3-expected1193)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2-expected1194)
        • PASSED [ 96%]
      • 1 ms
        failed(InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)-expected1195)
        • FAILED [ 96%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)-expected1195])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C14H19F3N4O/c15-14(16,17)11-2-1-3-12(10-11)21-8-6-20(7-9-21)5-4-19-13(18)22/h1-3,10H,4-9H2,(H3,18,19,22)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)-expected1196)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2-expected1197)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1198)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3-expected1199)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1-expected1200)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2-expected1201)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C14H15FN2O2/c1-3-19-14(18)13-8-16-9-17(13)10(2)11-4-6-12(15)7-5-11/h4-10H,3H2,1-2H3-expected1202)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2-expected1203)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19+/m1/s1-expected1204)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C15H21F3N2O2_C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1--expected1205)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C12H13F3N2O2/c1-16-11(18)17-6-10(7-17)19-9-4-2-3-8(5-9)12(13,14)15/h2-5,10H,6-7H2,1H3,(H,16,18)-expected1206)
        • PASSED [ 96%]
      • 1 ms
        failed(InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1-expected1207)
        • FAILED [ 96%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1-expected1207])
          array([[7]]) != array([6])
          test_input = 'InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1'
          expected = array([6.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[7]]) == array([6])
          E Full diff:
          E - array([6])
          E ? ^
          E + array([[7]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1-expected1208)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C18H18ClN2O2P/c1-24(2,23)12-21-16-9-8-14(19)10-15(16)18(20-11-17(21)22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3-expected1209)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C14H15N2O2P/c15-16-14(17)11-19(18,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11,15H2,(H,16,17)-expected1210)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1-expected1211)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)-expected1212)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C21H22F3N3OS/c1-25-10-12-26(13-11-25)9-8-20(28)27-16-4-2-3-5-18(16)29-19-7-6-15(14-17(19)27)21(22,23)24/h2-7,14H,8-13H2,1H3-expected1213)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2-expected1214)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C24H27ClN2O3S/c25-17-6-7-22-20(16-17)27(19-4-1-2-5-21(19)31-22)12-3-11-26-13-9-24(29,10-14-26)18-8-15-30-23(18)28/h1-2,4-7,16,18,29H,3,8-15H2-expected1215)
        • PASSED [ 96%]
      • 1 ms
        failed(InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216)
        • FAILED [ 96%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+-expected1216])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)-expected1217)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1-expected1218)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3-expected1219)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C20H29NO/c1-4-20-9-10-21(13-14-5-6-14)18(19(20,2)3)11-15-7-8-16(22)12-17(15)20/h7-8,12,14,18,22H,4-6,9-11,13H2,1-3H3-expected1220)
        • PASSED [ 96%]
      • 1 ms
        failed(InChI=1S/C19H29N5O2_ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H-expected1221)
        • FAILED [ 96%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C19H29N5O2.ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H-expected1221])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C19H29N5O2.ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2-expected1222)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3-expected1223)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1-expected1224)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C22H27ClF2O3/c1-11-6-13-14-8-16(24)15-7-12(27)4-5-21(15,3)22(14,23)18(25)9-20(13,2)19(11)17(28)10-26/h4-5,7,11,13-14,16,18-19,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22?/m1/s1-expected1225)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)-expected1226)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3-expected1227)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C21H25BrF2O5/c1-18-8-16(27)21(24)11(10(18)3-4-20(18,29)17(28)9-25)5-14(23)12-6-15(26)13(22)7-19(12,21)2/h6-7,10-11,14,16,25,27,29H,3-5,8-9H2,1-2H3/t10-,11-,14+,16-,18-,19-,20?,21?/m0/s1-expected1228)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)-expected1229)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C19H25NO/c1-2-3-6-15-18(20)19(21,16-11-7-4-8-12-16)17-13-9-5-10-14-17/h4-5,7-14,18,21H,2-3,6,15,20H2,1H3-expected1230)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C24H27N3O/c28-20-19-26-14-5-13-25(17-18-26)15-6-16-27-23-9-3-1-7-21(23)11-12-22-8-2-4-10-24(22)27/h1-5,7-13,17-18,28H,6,14-16,19-20H2-expected1231)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C28H37NO4/c1-5-25(2,30)20-15-26-10-11-28(20,32-4)24-27(26)12-13-29(16-17-6-7-17)21(26)14-18-8-9-19(31-3)23(33-24)22(18)27/h8-11,17,20-21,24,30H,5-7,12-16H2,1-4H3-expected1232)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1-expected1233)
        • PASSED [ 96%]
      • 1 ms
        passed(InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1-expected1234)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1-expected1235)
        • PASSED [ 96%]
      • 1 ms
        failed(InChI=1S/C25H34O8_H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0_/s1-expected1236)
        • FAILED [ 96%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1-expected1236])
          array([[3]]) != array([4])
          test_input = 'InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1'
          expected = array([4.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([4])
          E Full diff:
          E - array([4])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18?,19?,20?,23?,24?,25?,26-/m0/s1-expected1237)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3-expected1238)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12+,15-,16-,17+/m0/s1-expected1239)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C19H22N2O2/c1-13-17(9-10-20)18-11-15(22)5-8-19(18)21(13)12-14-3-6-16(23-2)7-4-14/h3-8,11,22H,9-10,12,20H2,1-2H3-expected1240)
        • PASSED [ 96%]
      • 1 ms
        failed(InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)-expected1241)
        • FAILED [ 96%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)-expected1241])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C7H14BrNO/c1-4-7(8,5(2)3)6(9)10/h5H,4H2,1-3H3,(H2,9,10)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H21ClN2O2/c22-17-8-9-19-18(12-17)21(16-4-2-1-3-5-16)23-13-20(25)24(19)10-11-26-14-15-6-7-15/h1-5,8-9,12,15H,6-7,10-11,13-14H2-expected1242)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C13H19NO2/c1-9-4-3-5-12(10(9)2)16-13-6-7-14-8-11(13)15/h3-5,11,13-15H,6-8H2,1-2H3/t11-,13+/m1/s1-expected1243)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+-expected1244)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3-expected1245)
        • PASSED [ 96%]
      • 0 ms
        passed(InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3-expected1246)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C13H18ClN3O/c1-15(2)6-7-16-8-9-17(13(16)18)12-5-3-4-11(14)10-12/h3-5,10H,6-9H2,1-2H3-expected1247)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3-expected1248)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2-expected1249)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)-expected1250)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C19H21N/c1-20(2)15-14-19(17-9-4-3-5-10-17)13-12-16-8-6-7-11-18(16)19/h3-13H,14-15H2,1-2H3-expected1251)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)-expected1252)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C13H22ClN5S/c1-9(2)15-13-16-11(14)10(20-4)12(17-13)19-7-5-18(3)6-8-19/h9H,5-8H2,1-4H3,(H,15,16,17)-expected1253)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)-expected1254)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3-expected1255)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1-expected1256)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C29H38F2O9/c1-6-8-23-39-22-13-17-18-12-20(30)19-11-16(32)9-10-26(19,4)28(18,31)21(33)14-27(17,5)29(22,40-23)24(34)37-15(3)38-25(35)36-7-2/h9-11,15,17-18,20-23,33H,6-8,12-14H2,1-5H3/t15-,17-,18-,20-,21-,22+,23+,26-,27-,28?,29-/m0/s1-expected1257)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-22-20-8-7-18(23-2)13-19(17)20/h3,7-8,10,12-13,15-16,21H,1,4-6,9,11,14H2,2H3/t15-,16-/m1/s1-expected1258)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C18H23NO2/c1-11-16-17(21)14-6-5-13(20)9-15(14)18(11,2)7-8-19(16)10-12-3-4-12/h5-6,9,11-12,16,20H,3-4,7-8,10H2,1-2H3/t11?,16-,18+/m0/s1-expected1259)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3-expected1260)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3-expected1261)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2-expected1262)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2-expected1263)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2-expected1264)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1-expected1265)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C20H23N/c1-20(2)18-12-6-4-9-16(18)15(11-8-14-21-3)17-10-5-7-13-19(17)20/h4-7,9-13,21H,8,14H2,1-3H3-expected1266)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C15H13ClN2O/c16-11-6-7-13-14(10-11)18(15(19)8-9-17-13)12-4-2-1-3-5-12/h1-7,10,17H,8-9H2-expected1267)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m0/s1-expected1268)
        • PASSED [ 97%]
      • 1 ms
        failed(InChI=1S/C26H27ClN2O_ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H-expected1269)
        • FAILED [ 97%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H-expected1269])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C13H18ClNO/c1-15(2)11-6-4-5-9-12(16-3)8-7-10(14)13(9)11/h7-8,11H,4-6H2,1-3H3-expected1270)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)-expected1271)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14--expected1272)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3-expected1273)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m1/s1-expected1274)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1-expected1275)
        • PASSED [ 97%]
      • 1 ms
        failed(InChI=1S/C18H17Cl2N3O3_H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2-expected1276)
        • FAILED [ 97%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C18H17Cl2N3O3.H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2-expected1276])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C18H17Cl2N3O3.H2O/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20;/h2-8H,9-10,21H2,1H3,(H,22,24);1H2'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C12H11ClO4/c1-16-9-6-10(14)17-12(9)11(15)7-4-2-3-5-8(7)13/h2-6,11-12,15H,1H3-expected1277)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3-expected1278)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3-expected1279)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C22H20FN3O2/c1-26-18(13-25-22(27)16-9-10-28-14-16)12-24-21(15-5-3-2-4-6-15)19-8-7-17(23)11-20(19)26/h2-11,14,18H,12-13H2,1H3,(H,25,27)-expected1280)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2-expected1281)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C26H38N2O4/c1-24-8-6-18(29)14-17(24)4-5-19-20-7-9-26(32,25(20,2)15-21(30)23(19)24)22(31)16-28-12-10-27(3)11-13-28/h6,8,14,19-21,23,30,32H,4-5,7,9-13,15-16H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1-expected1282)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3-expected1283)
        • PASSED [ 97%]
      • 1 ms
        failed(InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)-expected1284)
        • FAILED [ 97%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)-expected1284])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)/t9-/m0/s1-expected1285)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)-expected1286)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(26)6-7-19(13,2)21(15,24)17(23)10-20(16,3)22(12,28)18(27)11-25/h6-7,9,12,15-17,25,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17?,19?,20?,21+,22+/m1/s1-expected1287)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1-expected1288)
        • PASSED [ 97%]
      • 1 ms
        failed(InChI=1S/C15H24N2O3_ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H-expected1289)
        • FAILED [ 97%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H24N2O3.ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H-expected1289])
          array([[1]]) != array([2])
          test_input = 'InChI=1S/C15H24N2O3.ClH/c1-4-17(5-2)11-10-16-15(18)12-20-14-8-6-13(19-3)7-9-14;/h6-9H,4-5,10-12H2,1-3H3,(H,16,18);1H'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[1]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[1]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3-expected1290)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3-expected1291)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3-expected1292)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)-expected1293)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3-expected1294)
        • PASSED [ 97%]
      • 1 ms
        passed(InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1-expected1295)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)-expected1296)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C11H15ClO2/c1-10(2,13)11(3,14)8-5-4-6-9(12)7-8/h4-7,13-14H,1-3H3-expected1297)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C14H19N3S/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14/h3-8,11H,9-10,12H2,1-2H3-expected1298)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)-expected1299)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)-expected1300)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3-expected1301)
        • PASSED [ 97%]
      • 0 ms
        passed(InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1-expected1302)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1-expected1303)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3-expected1304)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3-expected1305)
        • PASSED [ 98%]
      • 1 ms
        failed(InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)-expected1306)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)-expected1306])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3/t11-,12+,17-,18-/m0/s1-expected1307)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3-expected1308)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C20H22N2O2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,13-14H,9-12H2,1-2H3-expected1309)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3-expected1310)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1-expected1311)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)-expected1312)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C11H18ClN5S/c1-13-11-14-9(12)8(18-3)10(15-11)17-6-4-16(2)5-7-17/h4-7H2,1-3H3,(H,13,14,15)-expected1313)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2-expected1314)
        • PASSED [ 98%]
      • 1 ms
        failed(InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)-expected1315)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)-expected1315])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C7H3F12N3/c8-4(9,10)2(5(11,12)13)1(20)21-3(22-2,6(14,15)16)7(17,18)19/h22H,(H2,20,21)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)-expected1316)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)-expected1316])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+-expected1317)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)-expected1318)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1-expected1319)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+-expected1320)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)-expected1321)
        • PASSED [ 98%]
      • 2 ms
        failed(InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)-expected1322)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)-expected1322])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1-expected1323)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C19H24N2/c1-19(2)15-9-4-6-11-17(15)21(14-8-13-20-3)18-12-7-5-10-16(18)19/h4-7,9-12,20H,8,13-14H2,1-3H3-expected1324)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C16H20N2O3/c1-16(13-5-3-2-4-6-13)11-14(19)18(15(16)20)12-17-7-9-21-10-8-17/h2-6H,7-12H2,1H3-expected1325)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)-expected1326)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3-expected1327)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C12H15NO4/c1-12-7-4-3-6(5-7)8(12)9(16-10(12)14)17-11(15)13-2/h3-4,6-9H,5H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,12+/m0/s1-expected1328)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C17H22N4O2/c1-13-12-16(14-2-4-15(22)5-3-14)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,19H,6-11H2,1H3,(H,18,20)-expected1329)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3/t30-,31+,33-,37-,38-/m0/s1-expected1330)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3-expected1331)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1-expected1332)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2-expected1333)
        • PASSED [ 98%]
      • 1 ms
        failed(InChI=1S/C29H33FO4_H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1_/s1-expected1334)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1-expected1334])
          array([[2]]) != array([3])
          test_input = 'InChI=1S/C29H33FO4.H2O/c1-26-10-9-21(32)12-19(26)7-8-22-23-13-20-11-17-5-3-4-6-18(17)14-28(20,25(34)16-31)27(23,2)15-24(33)29(22,26)30;/h3-6,9-10,12,20,22-24,31,33H,7-8,11,13-16H2,1-2H3;1H2/t20-,22+,23+,24+,26+,27+,28-,29+;/m1./s1'
          expected = array([3.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([3])
          E Full diff:
          E - array([3])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2-expected1335)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1-expected1336)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C21H25NO4/c1-12(2)6-9-22-10-8-20-17-13-3-4-14(23)18(17)26-19(20)15(24)5-7-21(20,25)16(22)11-13/h3-4,6,16,19,23,25H,5,7-11H2,1-2H3/t16-,19+,20+,21-/m1/s1-expected1337)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C14H16N2_ClH/c1-15-14(16-2)10-11-7-8-12-5-3-4-6-13(12)9-11;/h3-9H,10H2,1-2H3,(H,15,16);1H-expected1338)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C14H16N2/c1-2-4-13-7-11(5-6-12(13)3-1)8-14-9-15-10-16-14/h1-4,7,15H,5-6,8-10H2-expected1339)
        • PASSED [ 98%]
      • 1 ms
        failed(InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)-expected1340)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)-expected1340])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C13H14N2O2/c1-9(13(14)15-16)17-12-8-4-6-10-5-2-3-7-11(10)12/h2-9,16H,1H3,(H2,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        failed(InChI=1S/C25H32ClN5O2_ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H-expected1341)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H-expected1341])
          array([[0]]) != array([1])
          test_input = 'InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[0]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[0]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 1 ms
        passed(InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)-expected1342)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)-expected1343)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)-expected1344)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)-expected1345)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C31H37NO7/c1-4-5-25-38-30-12-13-31(39-25,24(35)18-37-27(36)19-9-14-32-15-10-19)29(30,3)17-23(34)26-22(30)7-6-20-16-21(33)8-11-28(20,26)2/h4-5,9-10,14-16,22-23,25-26,34H,6-8,11-13,17-18H2,1-3H3/b5-4-/t22-,23+,25?,26-,28+,29+,30-,31+/m1/s1-expected1346)
        • PASSED [ 98%]
      • 1 ms
        passed(InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3/t20-,21+,23-,26-,29-/m0/s1-expected1347)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C10H12N2O2/c13-10(9-2-1-3-11-8-9)12-4-6-14-7-5-12/h1-3,8H,4-7H2-expected1348)
        • PASSED [ 98%]
      • 1 ms
        failed(InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)-expected1349)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)-expected1349])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3-4H2,1-2H3-expected1350)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3-expected1351)
        • PASSED [ 98%]
      • 1 ms
        failed(InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)-expected1352)
        • FAILED [ 98%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)-expected1352])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3-expected1353)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C11H9N3O3/c12-11(13)10-6-5-9(17-10)7-3-1-2-4-8(7)14(15)16/h1-6H,(H3,12,13)-expected1354)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22?,23-,24-,26?,27?,28-/m0/s1-expected1355)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8--expected1356)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3-expected1357)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C15H24N4/c1-2-3-4-5-6-7-8-10-16-14-13-9-11-17-15(13)19-12-18-14/h9,11-12H,2-8,10H2,1H3,(H2,16,17,18,19)-expected1358)
        • PASSED [ 98%]
      • 0 ms
        passed(InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2-expected1359)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2-expected1360)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2-expected1361)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)-expected1362)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1-expected1363)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3-expected1364)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C21H20ClNS/c22-16-5-6-21-19(12-16)18(17-3-1-2-4-20(17)24-21)11-15-13-23-9-7-14(15)8-10-23/h1-6,11-12,14-15H,7-10,13H2/b18-11+-expected1365)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3-expected1366)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H-expected1367)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C8H20N2/c1-3-4-5-6-7-8(2)10-9/h8,10H,3-7,9H2,1-2H3-expected1368)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3-expected1369)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C27H25F2NO4/c28-21-5-1-18(2-6-21)24-11-12-30(15-25(31)19-3-7-22(29)8-4-19)14-20(24)16-32-23-9-10-26-27(13-23)34-17-33-26/h1-10,13,20,24H,11-12,14-17H2/t20-,24-/m1/s1-expected1370)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C14H18F3NO/c1-10(2)18-7-8-19-13(9-18)11-3-5-12(6-4-11)14(15,16)17/h3-6,10,13H,7-9H2,1-2H3-expected1371)
        • PASSED [ 99%]
      • 1 ms
        failed(InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)-expected1372)
        • FAILED [ 99%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)-expected1372])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C17H21NO/c1-15(13-16-9-5-3-6-10-16)18(2,19)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3-expected1373)
        • PASSED [ 99%]
      • 1 ms
        failed(InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)-expected1374)
        • FAILED [ 99%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)-expected1374])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C21H28O6/c1-19-8-7-14(23)17(19)13(22)5-4-11-12-6-9-21(26,18(25)27-3)20(12,2)10-15(24)16(11)19/h7-8,11-12,15-17,24,26H,4-6,9-10H2,1-3H3/t11?,12-,15?,16+,17?,19?,20?,21-/m0/s1-expected1375)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)-expected1376)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C19H21NO2/c1-20(2)18(21)13-22-19-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)19/h3-10,19H,11-13H2,1-2H3-expected1377)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3-expected1378)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3-expected1379)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1-expected1380)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)-expected1381)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C24H25N3O2/c28-23(20-7-2-1-3-8-20)26-24(29)25-22-12-14-27(15-13-22)17-18-10-11-19-6-4-5-9-21(19)16-18/h1-11,16,22H,12-15,17H2,(H2,25,26,28,29)-expected1382)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3-expected1383)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1-expected1384)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3-expected1385)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1-expected1386)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2-expected1387)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2-expected1388)
        • PASSED [ 99%]
      • 0 ms
        failed(InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)-expected1389)
        • FAILED [ 99%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)-expected1389])
          array([[4]]) != array([2])
          test_input = 'InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[4]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[4]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1-expected1390)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C7H11Cl3O4/c8-7(9,10)5-13-3-6(1-11,2-12)4-14-5/h5,11-12H,1-4H2-expected1391)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3-expected1392)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2-expected1393)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+-expected1394)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2-expected1395)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2-expected1396)
        • PASSED [ 99%]
      • 1 ms
        failed(InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)-expected1397)
        • FAILED [ 99%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)-expected1397])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3-expected1398)
        • PASSED [ 99%]
      • 0 ms
        failed(InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)-expected1399)
        • FAILED [ 99%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)-expected1399])
          array([[3]]) != array([2])
          test_input = 'InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)'
          expected = array([2.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[3]]) == array([2])
          E Full diff:
          E - array([2])
          E ? ^
          E + array([[3]])
          E ? ^^^
          test_featurizers.py:76: AssertionError
      • 0 ms
        passed(InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3-expected1400)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C9H14N2O/c1-8(11-10)7-12-9-5-3-2-4-6-9/h2-6,8,11H,7,10H2,1H3-expected1401)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3-expected1402)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)/p-1-expected1403)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)-expected1404)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C14H16N2O3/c1-3-14(4-2)11(17)15-13(19)16(12(14)18)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,15,17,19)-expected1405)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2-expected1406)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C16H25NO/c1-4-8-16(9-10-17(3)12-13(16)2)14-6-5-7-15(18)11-14/h5-7,11,13,18H,4,8-10,12H2,1-3H3/t13-,16-/m0/s1-expected1407)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C13H14N2O4/c1-8(16)14-9-2-4-10(5-3-9)19-13(18)11-6-7-12(17)15-11/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1-expected1408)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2-expected1409)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3-expected1410)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2-expected1411)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3-expected1412)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3-expected1413)
        • PASSED [ 99%]
      • 0 ms
        passed(InChI=1S/C15H22N2O/c1-4-11-9(2)16-13-7-10-5-6-17(3)8-12(10)15(18)14(11)13/h10,12,16H,4-8H2,1-3H3/t10-,12+/m0/s1-expected1414)
        • PASSED [ 99%]
      • 1 ms
        failed(InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)-expected1415)
        • FAILED [100%]
        • test_featurizers.py:63 (test_num_hdonor_featurizer[InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)-expected1415])
          array([[2]]) != array([1])
          test_input = 'InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)'
          expected = array([1.])
          @pytest.mark.parametrize(
          "test_input, expected",
          extract_molecule_properties(
          property_bank=PROPERTY_BANK, representation_name=KIND, property="num_hdonors"
          ),
          )
          def test_num_hdonor_featurizer(test_input, expected):
          featurizer = HDonorCountFeaturizer()
          molecule = MOLECULE(test_input)

          results = featurizer.featurize(molecule)

          > assert results == expected.astype(int)
          E assert array([[2]]) == array([1])
          E Full diff:
          E - array([1])
          E ? ^
          E + array([[2]])
          E ? ^^^
          test_featurizers.py:76: AssertionError

Generated by PyCharm on 01/06/2023, 16:33